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PUBCHEM-ZINC05116763

 MMsINC code: MMs03204442
Type: Neutral
Formula: C14H19N5O5
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1n(cnc1)C)C(=O)NCC(O)=O
InChI:   InChI=1/C14H19N5O5/c1-19-7-15-5-8(19)4-10(13(23)16-6-12(21)22)18-14(24)9-2-3-11(20)17-9/h5,7,9-10H,2-4,6H2,1H3,(H,16,23)(H,17,20)(H,18,24)(H,21,22)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -0.81714  SlogP: -1.71403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688652  Sterimol/B1: 2.37947  Sterimol/B2: 2.79588  Sterimol/B3: 4.48572
  Sterimol/B4: 8.00016  Sterimol/L: 16.6625 
 
 Surface and Volume Properties
  Accessible surface: 561.398  Positive charged surface: 402.802  Negative charged surface: 158.596  Volume: 296.875
  Hydrophobic surface: 313.964  Hydrophilic surface: 247.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03204443
PUBCHEM-ZINC05116763