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PUBCHEM-ZINC06371819

 MMsINC code: MMs03690002
Type: Neutral
Formula: C7H11N5
SMILES:   n1cccnc1\N=C(/N(C)C)\N
InChI:   InChI=1/C7H11N5/c1-12(2)6(8)11-7-9-4-3-5-10-7/h3-5H,1-2H3,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-10.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.2 g/mol  logS: -1.02756  SlogP: -0.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963777  Sterimol/B1: 2.10156  Sterimol/B2: 3.57556  Sterimol/B3: 3.66569
  Sterimol/B4: 5.0097  Sterimol/L: 12.0552 
 
 Surface and Volume Properties
  Accessible surface: 372.673  Positive charged surface: 312.405  Negative charged surface: 60.2675  Volume: 163.75
  Hydrophobic surface: 283.872  Hydrophilic surface: 88.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.