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PUBCHEM-ZINC06079911

 MMsINC code: MMs03532509
Type: Neutral
Formula: C16H19N5O
SMILES:   O=C(NCc1cccnc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C16H19N5O/c22-15(20-11-13-4-1-6-17-10-13)14-5-2-9-21(12-14)16-18-7-3-8-19-16/h1,3-4,6-8,10,14H,2,5,9,11-12H2,(H,20,22)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -1.80808  SlogP: 1.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650812  Sterimol/B1: 2.35251  Sterimol/B2: 4.54587  Sterimol/B3: 4.97363
  Sterimol/B4: 6.22212  Sterimol/L: 14.9379 
 
 Surface and Volume Properties
  Accessible surface: 557.441  Positive charged surface: 436.091  Negative charged surface: 121.35  Volume: 289
  Hydrophobic surface: 469.177  Hydrophilic surface: 88.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.