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IBS-ZINC04813261

 MMsINC code: MMs01897177
Type: Ionized
Formula: C9H15N4O3+
SMILES:   O=C1NC(=O)NC(=O)C1=CNCC[NH+](C)C
InChI:   InChI=1/C9H14N4O3/c1-13(2)4-3-10-5-6-7(14)11-9(16)12-8(6)15/h5,10H,3-4H2,1-2H3,(H2,11,12,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-8.89382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -0.45039  SlogP: -3.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292156  Sterimol/B1: 2.46024  Sterimol/B2: 2.60808  Sterimol/B3: 3.55983
  Sterimol/B4: 5.37343  Sterimol/L: 15.1882 
 
 Surface and Volume Properties
  Accessible surface: 448.035  Positive charged surface: 333.628  Negative charged surface: 114.407  Volume: 210.375
  Hydrophobic surface: 179.574  Hydrophilic surface: 268.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01897176
IBS-ZINC04813261