MMsINC Database Search


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MMsINC code: MMs02203722

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂

SMILES:

Clc1cc(N\N=C(/C)\c2cc(C(=O)N)c(O)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9219 kcal/mol

Physical Properties
Molecular Weight: 303.749 g/mol	logS: -3.93753	SlogP: 2.9806	Reactive groups: 0

Topological Properties
Globularity: 0.0511429	Sterimol/B1: 2.08877	Sterimol/B2: 2.47413	Sterimol/B3: 3.89817
Sterimol/B4: 7.54977	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 532.303	Positive charged surface: 280.715	Negative charged surface: 251.588	Volume: 274
Hydrophobic surface: 375.121	Hydrophilic surface: 157.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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.