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NCID-ZINC01755469

 MMsINC code: MMs02364364
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C1NC(=O)NC=C1NCCN
InChI:   InChI=1/C6H10N4O2/c7-1-2-8-4-3-9-6(12)10-5(4)11/h3,8H,1-2,7H2,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: 0.0631  SlogP: -1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216443  Sterimol/B1: 2.27874  Sterimol/B2: 2.50628  Sterimol/B3: 2.53752
  Sterimol/B4: 4.90104  Sterimol/L: 12.5796 
 
 Surface and Volume Properties
  Accessible surface: 347.212  Positive charged surface: 247.942  Negative charged surface: 99.2693  Volume: 150
  Hydrophobic surface: 118.702  Hydrophilic surface: 228.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02364365
NCID-ZINC01755469