MMsINC Database Search


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MMsINC code: MMs01619602

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccccc1N\N=C(/CN1C(=O)c2c(cccc2)C1=O)\C

InChI:

InChI=1/C17H14ClN3O2/c1-11(19-20-15-9-5-4-8-14(15)18)10-21-16(22)12-6-2-3-7-13(12)17(21)23/h2-9,20H,10H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0494 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.62365	SlogP: 3.424	Reactive groups: 0

Topological Properties
Globularity: 0.109595	Sterimol/B1: 2.40268	Sterimol/B2: 3.99703	Sterimol/B3: 3.99767
Sterimol/B4: 9.3698	Sterimol/L: 13.8356

Surface and Volume Properties
Accessible surface: 553.605	Positive charged surface: 268.991	Negative charged surface: 284.614	Volume: 297.25
Hydrophobic surface: 462.885	Hydrophilic surface: 90.72

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.