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PUBCHEM-ZINC06548829

 MMsINC code: MMs03791876
Type: Neutral
Formula: C17H17N5O3
SMILES:   OCC(NC(=O)Cc1ccncc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H17N5O3/c23-10-14(19-15(24)9-11-5-7-18-8-6-11)16(25)22-17-20-12-3-1-2-4-13(12)21-17/h1-8,14,23H,9-10H2,(H,19,24)(H2,20,21,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.355 g/mol  logS: -3.14967  SlogP: 0.61617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394958  Sterimol/B1: 2.49636  Sterimol/B2: 2.87911  Sterimol/B3: 4.00696
  Sterimol/B4: 6.14377  Sterimol/L: 19.59 
 
 Surface and Volume Properties
  Accessible surface: 613.231  Positive charged surface: 416.018  Negative charged surface: 197.213  Volume: 307.5
  Hydrophobic surface: 422.721  Hydrophilic surface: 190.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.