MMsINC Database Search


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MMsINC code: MMs00587420

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H13ClN4O2/c1-17-12-11(13(20)18(2)14(17)21)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.11604 kcal/mol

Physical Properties
Molecular Weight: 304.737 g/mol	logS: -3.19052	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.132324	Sterimol/B1: 3.03437	Sterimol/B2: 3.38819	Sterimol/B3: 4.93212
Sterimol/B4: 6.59851	Sterimol/L: 13.7504

Surface and Volume Properties
Accessible surface: 498.606	Positive charged surface: 319.089	Negative charged surface: 179.517	Volume: 265.75
Hydrophobic surface: 406.918	Hydrophilic surface: 91.688

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.