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IBS-ZINC00349076

 MMsINC code: MMs01735102
Type: Neutral
Formula: C7H11N5O
SMILES:   O=C(NNc1nc(nc(c1)C)N)C
InChI:   InChI=1/C7H11N5O/c1-4-3-6(10-7(8)9-4)12-11-5(2)13/h3H,1-2H3,(H,11,13)(H3,8,9,10,12)

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Potential Energy
Epot(MMFF94)=1.00291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.199 g/mol  logS: -1.14175  SlogP: -0.16978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139  Sterimol/B1: 2.37617  Sterimol/B2: 2.47214  Sterimol/B3: 2.51212
  Sterimol/B4: 6.14398  Sterimol/L: 12.8708 
 
 Surface and Volume Properties
  Accessible surface: 399.168  Positive charged surface: 267.501  Negative charged surface: 131.667  Volume: 169.25
  Hydrophobic surface: 207.409  Hydrophilic surface: 191.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.