MMsINC Database Search


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MMsINC code: MMs01845743

Type: Neutral
Formula: C₁₉H₁₁ClN₄O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C19H11ClN4O4/c20-15-3-2-13(24(26)27)10-14(15)18(25)22-12-1-4-17-16(9-12)23-19(28-17)11-5-7-21-8-6-11/h1-10H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.435 kcal/mol

Physical Properties
Molecular Weight: 394.774 g/mol	logS: -6.93692	SlogP: 4.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0108833	Sterimol/B1: 2.19976	Sterimol/B2: 3.363	Sterimol/B3: 3.81747
Sterimol/B4: 6.77314	Sterimol/L: 19.4014

Surface and Volume Properties
Accessible surface: 611.075	Positive charged surface: 303.059	Negative charged surface: 308.016	Volume: 328.625
Hydrophobic surface: 447.814	Hydrophilic surface: 163.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.