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CHEMBLOCK-ZINC04492217

 MMsINC code: MMs00554151
Type: Neutral
Formula: C10H15N5O
SMILES:   O(\N=C(/Nc1nc(cc(n1)C)C)\N)CC=C
InChI:   InChI=1/C10H15N5O/c1-4-5-16-15-9(11)14-10-12-7(2)6-8(3)13-10/h4,6H,1,5H2,2-3H3,(H3,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.29452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.264 g/mol  logS: -2.38934  SlogP: 0.93764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022831  Sterimol/B1: 2.24602  Sterimol/B2: 2.53335  Sterimol/B3: 2.95137
  Sterimol/B4: 8.03747  Sterimol/L: 14.936 
 
 Surface and Volume Properties
  Accessible surface: 472.216  Positive charged surface: 326.097  Negative charged surface: 146.119  Volume: 221
  Hydrophobic surface: 280.186  Hydrophilic surface: 192.03
 
 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: no related molecules available.