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PUBCHEM-ZINC06521289

 MMsINC code: MMs03779681
Type: Neutral
Formula: C12H15N5O3
SMILES:   O=C1NC(=O)N(C=C1C)C1C2CC2(CO)C(N=[N+]=[N-])C1
InChI:   InChI=1/C12H15N5O3/c1-6-4-17(11(20)14-10(6)19)8-2-9(15-16-13)12(5-18)3-7(8)12/h4,7-9,18H,2-3,5H2,1H3,(H,14,19,20)/t7-,8-,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -1.01603  SlogP: 0.8918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147554  Sterimol/B1: 2.46589  Sterimol/B2: 2.97059  Sterimol/B3: 4.54989
  Sterimol/B4: 6.72435  Sterimol/L: 13.5465 
 
 Surface and Volume Properties
  Accessible surface: 478.396  Positive charged surface: 278.937  Negative charged surface: 199.458  Volume: 242
  Hydrophobic surface: 214.78  Hydrophilic surface: 263.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.