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PUBCHEM-ZINC05760650

 MMsINC code: MMs03374021
Type: Neutral
Formula: C9H15N5O2
SMILES:   O(C)c1nc(nc(n1)NC(=O)C)NC(C)C
InChI:   InChI=1/C9H15N5O2/c1-5(2)10-7-12-8(11-6(3)15)14-9(13-7)16-4/h5H,1-4H3,(H2,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-51.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.252 g/mol  logS: -2.96613  SlogP: 0.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503079  Sterimol/B1: 2.11283  Sterimol/B2: 4.1954  Sterimol/B3: 4.49523
  Sterimol/B4: 5.59448  Sterimol/L: 14.2266 
 
 Surface and Volume Properties
  Accessible surface: 463.344  Positive charged surface: 349.648  Negative charged surface: 113.697  Volume: 214.25
  Hydrophobic surface: 282.34  Hydrophilic surface: 181.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.