MMsINC Database Search


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MMsINC code: MMs02228334

Type: Neutral
Formula: C₁₈H₁₃ClN₄O₃

SMILES:

Clc1cc2c(-n3c(nnc3C(OC)=O)C[N+]([O-])=C2c2ccccc2)cc1

InChI:

InChI=1/C18H13ClN4O3/c1-26-18(24)17-21-20-15-10-22(25)16(11-5-3-2-4-6-11)13-9-12(19)7-8-14(13)23(15)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.597 kcal/mol

Physical Properties
Molecular Weight: 368.78 g/mol	logS: -5.10418	SlogP: 2.835	Reactive groups: 0

Topological Properties
Globularity: 0.191789	Sterimol/B1: 2.20339	Sterimol/B2: 5.08211	Sterimol/B3: 5.99955
Sterimol/B4: 6.60184	Sterimol/L: 15.3444

Surface and Volume Properties
Accessible surface: 563.824	Positive charged surface: 294.137	Negative charged surface: 269.687	Volume: 313.375
Hydrophobic surface: 461.978	Hydrophilic surface: 101.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.