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PUBCHEM-ZINC06442657

 MMsINC code: MMs03732655
Type: Neutral
Formula: C8H11N5O4
SMILES:   O=C1N(C)C(=NC(N)=C1N=O)NC(C(O)=O)C
InChI:   InChI=1/C8H11N5O4/c1-3(7(15)16)10-8-11-5(9)4(12-17)6(14)13(8)2/h3H,9H2,1-2H3,(H,10,11)(H,15,16)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=34.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.207 g/mol  logS: -1.26397  SlogP: -1.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808787  Sterimol/B1: 2.14103  Sterimol/B2: 3.72561  Sterimol/B3: 3.99138
  Sterimol/B4: 5.69086  Sterimol/L: 13.329 
 
 Surface and Volume Properties
  Accessible surface: 423.568  Positive charged surface: 266.917  Negative charged surface: 156.651  Volume: 200.25
  Hydrophobic surface: 181.527  Hydrophilic surface: 242.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03732656
PUBCHEM-ZINC06442657