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NCID-ZINC01558140

 MMsINC code: MMs02221194
Type: Neutral
Formula: C7H12N5OP
SMILES:   P1(=O)(Nc2c(ncnc2N(C)C)N1)C
InChI:   InChI=1/C7H12N5OP/c1-12(2)7-5-6(8-4-9-7)11-14(3,13)10-5/h4H,1-3H3,(H2,8,9,10,11,13)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=115.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.181 g/mol  logS: 0.04815  SlogP: 0.1327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105481  Sterimol/B1: 2.5851  Sterimol/B2: 3.6535  Sterimol/B3: 4.3074
  Sterimol/B4: 5.52  Sterimol/L: 11.5247 
 
 Surface and Volume Properties
  Accessible surface: 397.871  Positive charged surface: 309.1  Negative charged surface: 88.7703  Volume: 184.875
  Hydrophobic surface: 219.247  Hydrophilic surface: 178.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.