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PUBCHEM-ZINC03872330

 MMsINC code: MMs03081171
Type: Neutral
Formula: C7H11N5O
SMILES:   O=C1N=C(NC=2NCC(NC1=2)C)N
InChI:   InChI=1/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.199 g/mol  logS: -1.04405  SlogP: -1.8187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118527  Sterimol/B1: 1.969  Sterimol/B2: 3.80256  Sterimol/B3: 4.56921
  Sterimol/B4: 4.67061  Sterimol/L: 10.7968 
 
 Surface and Volume Properties
  Accessible surface: 353.726  Positive charged surface: 271.34  Negative charged surface: 82.3859  Volume: 162.75
  Hydrophobic surface: 108.319  Hydrophilic surface: 245.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.