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PUBCHEM-ZINC06136021

 MMsINC code: MMs03556369
Type: Neutral
Formula: C17H21N5O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(N(C)C)ccc3N=C12)CC(O)C(O)C(O)CO
InChI:   InChI=1/C17H21N5O6/c1-21(2)8-3-4-9-10(5-8)22(6-11(24)14(26)12(25)7-23)15-13(18-9)16(27)20-17(28)19-15/h3-5,11-12,14,23-26H,6-7H2,1-2H3,(H,20,27,28)/t11-,12+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=127.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.384 g/mol  logS: -2.06216  SlogP: -1.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719348  Sterimol/B1: 2.39971  Sterimol/B2: 3.20759  Sterimol/B3: 3.34677
  Sterimol/B4: 11.8502  Sterimol/L: 14.6273 
 
 Surface and Volume Properties
  Accessible surface: 589.887  Positive charged surface: 409.041  Negative charged surface: 180.846  Volume: 340
  Hydrophobic surface: 307.327  Hydrophilic surface: 282.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.