MMsINC Database Search


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MMsINC code: MMs00634054

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(cnc2N(C)C1=O)CC=C

InChI:

InChI=1/C16H15ClN4O2/c1-3-8-20-10-18-14-13(20)15(22)21(16(23)19(14)2)9-11-4-6-12(17)7-5-11/h3-7,10H,1,8-9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.25945 kcal/mol

Physical Properties
Molecular Weight: 330.775 g/mol	logS: -3.68675	SlogP: 3.4675	Reactive groups: 0

Topological Properties
Globularity: 0.113316	Sterimol/B1: 2.04508	Sterimol/B2: 4.00413	Sterimol/B3: 4.08957
Sterimol/B4: 8.80791	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 549.398	Positive charged surface: 331.246	Negative charged surface: 218.152	Volume: 298
Hydrophobic surface: 418.169	Hydrophilic surface: 131.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.