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PUBCHEM-ZINC02491959

 MMsINC code: MMs02889397
Type: Ionized
Formula: C9H15N4O3+
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NCC[NH3+]
InChI:   InChI=1/C9H14N4O3/c1-6-4-13(9(16)12-8(6)15)5-7(14)11-3-2-10/h4H,2-3,5,10H2,1H3,(H,11,14)(H,12,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.67617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -0.16355  SlogP: -2.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838537  Sterimol/B1: 2.53957  Sterimol/B2: 2.85888  Sterimol/B3: 4.79252
  Sterimol/B4: 5.1247  Sterimol/L: 14.3538 
 
 Surface and Volume Properties
  Accessible surface: 446.487  Positive charged surface: 325.785  Negative charged surface: 120.702  Volume: 207.375
  Hydrophobic surface: 212.694  Hydrophilic surface: 233.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02889396
PUBCHEM-ZINC02491959