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PUBCHEM-ZINC05425137

 MMsINC code: MMs03266380
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C1N=C(N(C)C)C=CN1C
InChI:   InChI=1/C7H11N3O/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -0.29584  SlogP: 0.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327896  Sterimol/B1: 2.25922  Sterimol/B2: 2.51205  Sterimol/B3: 3.6347
  Sterimol/B4: 3.93944  Sterimol/L: 10.6646 
 
 Surface and Volume Properties
  Accessible surface: 346.423  Positive charged surface: 275.057  Negative charged surface: 71.3668  Volume: 152.25
  Hydrophobic surface: 281.865  Hydrophilic surface: 64.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.