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PUBCHEM-ZINC05117639

 MMsINC code: MMs03205205
Type: Neutral
Formula: C10H18N4O
SMILES:   O=C(n1ccnc1)NCCCCCCN
InChI:   InChI=1/C10H18N4O/c11-5-3-1-2-4-6-13-10(15)14-8-7-12-9-14/h7-9H,1-6,11H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.281 g/mol  logS: -0.61008  SlogP: 0.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016753  Sterimol/B1: 2.32489  Sterimol/B2: 2.50207  Sterimol/B3: 3.06552
  Sterimol/B4: 4.13799  Sterimol/L: 17.7983 
 
 Surface and Volume Properties
  Accessible surface: 481.217  Positive charged surface: 380.929  Negative charged surface: 100.288  Volume: 217.625
  Hydrophobic surface: 325.047  Hydrophilic surface: 156.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03205206
PUBCHEM-ZINC05117639