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PUBCHEM-ZINC03870475

 MMsINC code: MMs03079637
Type: Neutral
Formula: C11H14N4O4
SMILES:   OC1C([O-])C([NH2+]C1CO)c1c2NC=NC(=O)c2[nH]c1
InChI:   InChI=1/C11H13N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,19)/q-1/p+1/t5-,7+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=7.96003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.01272  SlogP: -2.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786433  Sterimol/B1: 2.38869  Sterimol/B2: 3.0298  Sterimol/B3: 3.53597
  Sterimol/B4: 6.48172  Sterimol/L: 13.1382 
 
 Surface and Volume Properties
  Accessible surface: 441.974  Positive charged surface: 301.712  Negative charged surface: 140.262  Volume: 226.375
  Hydrophobic surface: 151.284  Hydrophilic surface: 290.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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.