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NCID-ZINC01718423

 MMsINC code: MMs02343787
Type: Neutral
Formula: C8H11N5O
SMILES:   O=C1NC(=Nc2n(ncc12)C)NCC
InChI:   InChI=1/C8H11N5O/c1-3-9-8-11-6-5(7(14)12-8)4-10-13(6)2/h4H,3H2,1-2H3,(H2,9,11,12,14)

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Potential Energy
Epot(MMFF94)=-6.40032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -1.00119  SlogP: 0.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252691  Sterimol/B1: 2.37505  Sterimol/B2: 2.51214  Sterimol/B3: 3.93595
  Sterimol/B4: 5.68218  Sterimol/L: 11.776 
 
 Surface and Volume Properties
  Accessible surface: 396.955  Positive charged surface: 298.611  Negative charged surface: 98.3431  Volume: 178.25
  Hydrophobic surface: 244.909  Hydrophilic surface: 152.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.