MMsINC Database Search


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MMsINC code: MMs02819701

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

Oc1cc([N+](=O)[O-])ccc1-c1c(nc(nc1N)C)CC

InChI:

InChI=1/C13H14N4O3/c1-3-10-12(13(14)16-7(2)15-10)9-5-4-8(17(19)20)6-11(9)18/h4-6,18H,3H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3336 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -3.68199	SlogP: 2.21039	Reactive groups: 0

Topological Properties
Globularity: 0.132969	Sterimol/B1: 2.42066	Sterimol/B2: 3.26107	Sterimol/B3: 4.08257
Sterimol/B4: 7.6865	Sterimol/L: 14.3324

Surface and Volume Properties
Accessible surface: 477.256	Positive charged surface: 273.383	Negative charged surface: 203.343	Volume: 247.125
Hydrophobic surface: 253.443	Hydrophilic surface: 223.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.