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CHEMBLOCK-ZINC04593519

 MMsINC code: MMs00560018
Type: Ionized
Formula: C9H13N4O4-
SMILES:   O=C1N(C2N(C(C(=O)[O-])C)C(=O)NC2N1C)C
InChI:   InChI=1/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/p-1/t4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: 0.05721  SlogP: -2.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130648  Sterimol/B1: 2.50261  Sterimol/B2: 4.00155  Sterimol/B3: 4.93149
  Sterimol/B4: 5.60808  Sterimol/L: 11.7899 
 
 Surface and Volume Properties
  Accessible surface: 417.169  Positive charged surface: 285.449  Negative charged surface: 131.72  Volume: 206.625
  Hydrophobic surface: 220.679  Hydrophilic surface: 196.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00560017
CHEMBLOCK-ZINC04593519