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NCID-ZINC05385923

 MMsINC code: MMs02457516
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)Cc1nnc(c2c1[nH]nc2C)C
InChI:   InChI=1/C14H13N5O2/c1-8-13-9(2)16-18-14(13)12(17-15-8)7-10-3-5-11(6-4-10)19(20)21/h3-6H,7H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.77514  SlogP: 2.46871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13414  Sterimol/B1: 2.6237  Sterimol/B2: 3.28035  Sterimol/B3: 4.80952
  Sterimol/B4: 5.61406  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 490.408  Positive charged surface: 239.285  Negative charged surface: 245.722  Volume: 254.125
  Hydrophobic surface: 332.253  Hydrophilic surface: 158.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.