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ANALYTICONDISCOVERY-ZINC08298645

 MMsINC code: MMs00040456
Type: Neutral
Formula: C17H23N5O3
SMILES:   o1cccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CO
InChI:   InChI=1/C17H23N5O3/c23-11-13-8-22(20-19-13)9-14-6-12-3-4-21(14)10-16(12)17(24)18-7-15-2-1-5-25-15/h1-2,5,8,12,14,16,23H,3-4,6-7,9-11H2,(H,18,24)/t12-,14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=70.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -1.28309  SlogP: 1.1894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078868  Sterimol/B1: 3.12441  Sterimol/B2: 3.48507  Sterimol/B3: 4.36437
  Sterimol/B4: 6.84464  Sterimol/L: 17.5976 
 
 Surface and Volume Properties
  Accessible surface: 606.722  Positive charged surface: 407.935  Negative charged surface: 198.787  Volume: 322.125
  Hydrophobic surface: 436.994  Hydrophilic surface: 169.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00040457
ANALYTICONDISCOVERY-ZINC08298645