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NCID-ZINC01625773

 MMsINC code: MMs02272413
Type: Neutral
Formula: C10H15N5O3S
SMILES:   S(C(n1c2N=C(NC(=O)c2nc1)N)CCO)CCO
InChI:   InChI=1/C10H15N5O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)6(1-2-16)19-4-3-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.328 g/mol  logS: -1.77037  SlogP: -0.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155997  Sterimol/B1: 2.097  Sterimol/B2: 3.83774  Sterimol/B3: 5.35512
  Sterimol/B4: 7.56013  Sterimol/L: 12.7407 
 
 Surface and Volume Properties
  Accessible surface: 500.015  Positive charged surface: 356.603  Negative charged surface: 143.412  Volume: 244.75
  Hydrophobic surface: 192.442  Hydrophilic surface: 307.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.