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TIMTEC-ZINC03155559

MMsINC code: MMs03947581

Type: Neutral
Formula: C12H17N4O4+
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(OC)=O
InChI:   InChI=1/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/p+1/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.292 g/mol  logS: -1.1385  SlogP: -1.69233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113798  Sterimol/B1: 1.99762  Sterimol/B2: 3.20737  Sterimol/B3: 3.57393
  Sterimol/B4: 10.0879  Sterimol/L: 12.461 
 
 Surface and Volume Properties
  Accessible surface: 514.099  Positive charged surface: 410.533  Negative charged surface: 103.566  Volume: 253.125
  Hydrophobic surface: 275.184  Hydrophilic surface: 238.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.