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PUBCHEM-ZINC05162365

 MMsINC code: MMs03217849
Type: Neutral
Formula: C17H21N7O2
SMILES:   O(CCNC(=O)C(N)Cc1ccccc1)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H21N7O2/c18-13(8-12-4-2-1-3-5-12)17(25)20-6-7-26-11-24-10-23-14-15(19)21-9-22-16(14)24/h1-5,9-10,13H,6-8,11,18H2,(H,20,25)(H2,19,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.402 g/mol  logS: -2.93953  SlogP: 0.33517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665608  Sterimol/B1: 2.40424  Sterimol/B2: 3.19501  Sterimol/B3: 4.68407
  Sterimol/B4: 8.40796  Sterimol/L: 18.2453 
 
 Surface and Volume Properties
  Accessible surface: 653.155  Positive charged surface: 480.253  Negative charged surface: 172.902  Volume: 337.375
  Hydrophobic surface: 405.972  Hydrophilic surface: 247.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03217850
PUBCHEM-ZINC05162365