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PUBCHEM-ZINC05423813

 MMsINC code: MMs03265449
Type: Neutral
Formula: C9H15N5O
SMILES:   O=C1N=C(NC(=N1)NC(C)C)NC1CC1
InChI:   InChI=1/C9H15N5O/c1-5(2)10-7-12-8(11-6-3-4-6)14-9(15)13-7/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-39.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.253 g/mol  logS: -1.82131  SlogP: 0.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536901  Sterimol/B1: 2.26775  Sterimol/B2: 3.9365  Sterimol/B3: 4.12964
  Sterimol/B4: 4.21597  Sterimol/L: 14.1427 
 
 Surface and Volume Properties
  Accessible surface: 448.26  Positive charged surface: 308.918  Negative charged surface: 139.342  Volume: 204.375
  Hydrophobic surface: 212.805  Hydrophilic surface: 235.455
 
 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.