MMsINC Database Search


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MMsINC code: MMs02222222

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CN(N=Nc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C15H14ClN3O2/c1-19(10-11-2-6-13(16)7-3-11)18-17-14-8-4-12(5-9-14)15(20)21/h2-9H,10H2,1H3,(H,20,21)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.253 kcal/mol

Physical Properties
Molecular Weight: 303.749 g/mol	logS: -3.69828	SlogP: 4.4353	Reactive groups: 0

Topological Properties
Globularity: 0.0623125	Sterimol/B1: 2.09693	Sterimol/B2: 3.82942	Sterimol/B3: 4.01127
Sterimol/B4: 7.55769	Sterimol/L: 16.2991

Surface and Volume Properties
Accessible surface: 546.828	Positive charged surface: 296.334	Negative charged surface: 250.494	Volume: 280
Hydrophobic surface: 440.382	Hydrophilic surface: 106.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02222223
NCID-ZINC01559457