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NCID-ZINC05411327

MMsINC code: MMs02460200

Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(CN=[N+]=[N-])C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H13N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.66157  SlogP: 0.2282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067501  Sterimol/B1: 2.72442  Sterimol/B2: 3.53385  Sterimol/B3: 4.23188
  Sterimol/B4: 6.68988  Sterimol/L: 12.3451 
 
 Surface and Volume Properties
  Accessible surface: 462.486  Positive charged surface: 263.651  Negative charged surface: 198.835  Volume: 224.75
  Hydrophobic surface: 212.402  Hydrophilic surface: 250.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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.