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PUBCHEM-ZINC02606560

 MMsINC code: MMs02905934
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C1NC(=NC=C1)NCCC
InChI:   InChI=1/C7H11N3O/c1-2-4-8-7-9-5-3-6(11)10-7/h3,5H,2,4H2,1H3,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-26.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -1.0368  SlogP: -0.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261962  Sterimol/B1: 2.37458  Sterimol/B2: 2.37648  Sterimol/B3: 3.59634
  Sterimol/B4: 3.89327  Sterimol/L: 12.3522 
 
 Surface and Volume Properties
  Accessible surface: 353.897  Positive charged surface: 261.881  Negative charged surface: 92.016  Volume: 152.625
  Hydrophobic surface: 216.109  Hydrophilic surface: 137.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.