MMsINC Database Search


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MMsINC code: MMs00112601

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc(N2C(=O)C(NN(C)c3ccccc3)CC2=O)ccc1

InChI:

InChI=1/C17H16ClN3O2/c1-20(13-7-3-2-4-8-13)19-15-11-16(22)21(17(15)23)14-9-5-6-12(18)10-14/h2-10,15,19H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2361 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -3.81544	SlogP: 2.6129	Reactive groups: 0

Topological Properties
Globularity: 0.0490305	Sterimol/B1: 2.17919	Sterimol/B2: 3.2635	Sterimol/B3: 4.10812
Sterimol/B4: 6.61555	Sterimol/L: 17.2853

Surface and Volume Properties
Accessible surface: 553.468	Positive charged surface: 288.95	Negative charged surface: 264.517	Volume: 299
Hydrophobic surface: 479.976	Hydrophilic surface: 73.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.