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CHEMBLOCK-ZINC00039052

 MMsINC code: MMs00487954
Type: Neutral
Formula: C7H12N3O+
SMILES:   O=C1NC=C([N+](C)(C)C)C=N1
InChI:   InChI=1/C7H11N3O/c1-10(2,3)6-4-8-7(11)9-5-6/h4-5H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: -0.20086  SlogP: 0.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215967  Sterimol/B1: 1.99451  Sterimol/B2: 3.57135  Sterimol/B3: 3.57712
  Sterimol/B4: 5.21444  Sterimol/L: 10.1545 
 
 Surface and Volume Properties
  Accessible surface: 328.764  Positive charged surface: 256.564  Negative charged surface: 72.1998  Volume: 152.125
  Hydrophobic surface: 155.102  Hydrophilic surface: 173.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.