MMsINC Database Search


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MMsINC code: MMs00612662

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₄

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1C(=O)N

InChI:

InChI=1/C14H10ClN3O4/c15-12-5-4-9(7-11(12)13(16)19)17-14(20)8-2-1-3-10(6-8)18(21)22/h1-7H,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.654 kcal/mol

Physical Properties
Molecular Weight: 319.704 g/mol	logS: -5.13151	SlogP: 2.5994	Reactive groups: 0

Topological Properties
Globularity: 0.0229772	Sterimol/B1: 2.097	Sterimol/B2: 3.00822	Sterimol/B3: 3.55085
Sterimol/B4: 6.45381	Sterimol/L: 16.3025

Surface and Volume Properties
Accessible surface: 511.747	Positive charged surface: 215.14	Negative charged surface: 296.606	Volume: 260.875
Hydrophobic surface: 301.509	Hydrophilic surface: 210.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.