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CHEMBLOCK-ZINC02504242

 MMsINC code: MMs00532671
Type: Neutral
Formula: C16H19N5O2
SMILES:   O(C)c1cc2c3nc(nc4N(CCn(c2cc1)c34)C)NCCO
InChI:   InChI=1/C16H19N5O2/c1-20-6-7-21-12-4-3-10(23-2)9-11(12)13-14(21)15(20)19-16(18-13)17-5-8-22/h3-4,9,22H,5-8H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -2.92068  SlogP: 1.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245235  Sterimol/B1: 2.56043  Sterimol/B2: 2.72731  Sterimol/B3: 2.88558
  Sterimol/B4: 9.42354  Sterimol/L: 15.3887 
 
 Surface and Volume Properties
  Accessible surface: 559.782  Positive charged surface: 456.782  Negative charged surface: 97.2628  Volume: 293.25
  Hydrophobic surface: 427.582  Hydrophilic surface: 132.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.