MMsINC Database Search


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MMsINC code: MMs00125598

Type: Neutral
Formula: C₁₃H₁₃ClN₄O₃

SMILES:

Clc1ccc(cc1)CNC(=O)c1nn(cc1[N+](=O)[O-])CC

InChI:

InChI=1/C13H13ClN4O3/c1-2-17-8-11(18(20)21)12(16-17)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3479 kcal/mol

Physical Properties
Molecular Weight: 308.725 g/mol	logS: -3.63361	SlogP: 2.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0740653	Sterimol/B1: 2.4804	Sterimol/B2: 3.15562	Sterimol/B3: 4.20123
Sterimol/B4: 8.49166	Sterimol/L: 14.9824

Surface and Volume Properties
Accessible surface: 538.55	Positive charged surface: 275.765	Negative charged surface: 262.785	Volume: 266.625
Hydrophobic surface: 366.896	Hydrophilic surface: 171.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.