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CHEMBLOCK-ZINC04601721

 MMsINC code: MMs00560933
Type: Neutral
Formula: C9H15N5O4
SMILES:   O=C1NC2NC(=O)NC2N1CCCC(N)C(O)=O
InChI:   InChI=1/C9H15N5O4/c10-4(7(15)16)2-1-3-14-6-5(12-9(14)18)11-8(17)13-6/h4-6H,1-3,10H2,(H,12,18)(H,15,16)(H2,11,13,17)/t4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.33799  SlogP: -1.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624482  Sterimol/B1: 3.20976  Sterimol/B2: 3.41301  Sterimol/B3: 3.70986
  Sterimol/B4: 4.185  Sterimol/L: 14.1329 
 
 Surface and Volume Properties
  Accessible surface: 461.912  Positive charged surface: 321.38  Negative charged surface: 140.532  Volume: 220.125
  Hydrophobic surface: 127.89  Hydrophilic surface: 334.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.