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PUBCHEM-ZINC04533530

 MMsINC code: MMs03130726
Type: Neutral
Formula: C6H10N4O
SMILES:   O=C(N)C(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.173 g/mol  logS: -0.14697  SlogP: -1.23523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902073  Sterimol/B1: 2.39731  Sterimol/B2: 2.67234  Sterimol/B3: 3.24841
  Sterimol/B4: 5.09593  Sterimol/L: 11.2926 
 
 Surface and Volume Properties
  Accessible surface: 332.654  Positive charged surface: 252.416  Negative charged surface: 80.2378  Volume: 144
  Hydrophobic surface: 140.403  Hydrophilic surface: 192.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03130727
PUBCHEM-ZINC04533530