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PUBCHEM-ZINC04097362

 MMsINC code: MMs03090382
Type: Neutral
Formula: C10H14N5O4-
SMILES:   O1C(CO)C(NN=[N-])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2-,11,12,13,17,18)/q-1/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.10177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.253 g/mol  logS: -0.36254  SlogP: -0.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137189  Sterimol/B1: 2.48525  Sterimol/B2: 4.25807  Sterimol/B3: 4.74858
  Sterimol/B4: 5.09308  Sterimol/L: 13.3499 
 
 Surface and Volume Properties
  Accessible surface: 473.457  Positive charged surface: 272.045  Negative charged surface: 201.411  Volume: 230.125
  Hydrophobic surface: 216.795  Hydrophilic surface: 256.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.