MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00098444

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₂

SMILES:

Clc1ccccc1CN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4222 kcal/mol

Physical Properties
Molecular Weight: 304.737 g/mol	logS: -3.19052	SlogP: 2.9113	Reactive groups: 0

Topological Properties
Globularity: 0.126827	Sterimol/B1: 1.969	Sterimol/B2: 3.36385	Sterimol/B3: 3.97768
Sterimol/B4: 8.25028	Sterimol/L: 12.8493

Surface and Volume Properties
Accessible surface: 484.149	Positive charged surface: 335.903	Negative charged surface: 148.247	Volume: 265
Hydrophobic surface: 412.897	Hydrophilic surface: 71.252

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.