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NCID-ZINC00330486

 MMsINC code: MMs02214042
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C
InChI:   InChI=1/C7H11N3O2/c1-4-5(8)9(2)7(12)10(3)6(4)11/h8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.57463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.26414  SlogP: -0.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049627  Sterimol/B1: 2.27601  Sterimol/B2: 2.51208  Sterimol/B3: 2.51537
  Sterimol/B4: 7.14137  Sterimol/L: 9.47537 
 
 Surface and Volume Properties
  Accessible surface: 344.037  Positive charged surface: 262.213  Negative charged surface: 81.8236  Volume: 156.75
  Hydrophobic surface: 221.673  Hydrophilic surface: 122.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.