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NANOSIN-ZINC01636108

 MMsINC code: MMs02199034
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C1N=C(N)C=CN1COCC=C
InChI:   InChI=1/C8H11N3O2/c1-2-5-13-6-11-4-3-7(9)10-8(11)12/h2-4H,1,5-6H2,(H2,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.356052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.85219  SlogP: 0.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144501  Sterimol/B1: 2.12841  Sterimol/B2: 3.61442  Sterimol/B3: 3.84645
  Sterimol/B4: 6.06615  Sterimol/L: 11.9116 
 
 Surface and Volume Properties
  Accessible surface: 389.779  Positive charged surface: 242.205  Negative charged surface: 147.573  Volume: 172.5
  Hydrophobic surface: 170.256  Hydrophilic surface: 219.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.