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SPECS-ZINC04085858

 MMsINC code: MMs03936573
Type: Neutral
Formula: C7H11N5O2
SMILES:   O=C1N(C)C(=NC(N)=C1N=O)N(C)C
InChI:   InChI=1/C7H11N5O2/c1-11(2)7-9-5(8)4(10-14)6(13)12(7)3/h8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.198 g/mol  logS: -0.83493  SlogP: -0.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790797  Sterimol/B1: 2.46374  Sterimol/B2: 2.63255  Sterimol/B3: 3.37955
  Sterimol/B4: 6.21328  Sterimol/L: 10.5896 
 
 Surface and Volume Properties
  Accessible surface: 370.058  Positive charged surface: 278.12  Negative charged surface: 91.9385  Volume: 174.5
  Hydrophobic surface: 243.565  Hydrophilic surface: 126.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.