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IBS-ZINC02218110

MMsINC code: MMs01806264

Type: Ionized
Formula: C15H17N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(CCC)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C15H18N4O4/c1-3-6-12(13(20)16-9(2)15(22)23)19-14(21)10-7-4-5-8-11(10)17-18-19/h4-5,7-9,12H,3,6H2,1-2H3,(H,16,20)(H,22,23)/p-1/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.325 g/mol  logS: -3.55499  SlogP: 0.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113602  Sterimol/B1: 2.31176  Sterimol/B2: 3.55748  Sterimol/B3: 3.88027
  Sterimol/B4: 9.38108  Sterimol/L: 15.2094 
 
 Surface and Volume Properties
  Accessible surface: 562.724  Positive charged surface: 306.051  Negative charged surface: 256.673  Volume: 288.75
  Hydrophobic surface: 381.435  Hydrophilic surface: 181.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01806263
IBS-ZINC02218110