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BACHEM-ZINC02522697

 MMsINC code: MMs00483439
Type: Neutral
Formula: C6H10N4O
SMILES:   O=C(N)C(N)Cc1nc[nH]c1
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5343 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: 0.124817  Sterimol/B1: 2.11651  Sterimol/B2: 2.87637  Sterimol/B3: 3.7529
  Sterimol/B4: 4.0494  Sterimol/L: 11.0482 
 
 Surface and Volume Properties
  Accessible surface: 342.329  Positive charged surface: 253.879  Negative charged surface: 88.4502  Volume: 146
  Hydrophobic surface: 126.635  Hydrophilic surface: 215.694
 
 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


MMs00483440
BACHEM-ZINC02522697