MMsINC Database Search


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MMsINC code: MMs02651359

Type: Neutral
Formula: C₁₂H₁₁ClN₄O

SMILES:

Clc1ccc(NC(=O)Nc2ncc(cn2)C)cc1

InChI:

InChI=1/C12H11ClN4O/c1-8-6-14-11(15-7-8)17-12(18)16-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9476 kcal/mol

Physical Properties
Molecular Weight: 262.7 g/mol	logS: -3.65141	SlogP: 3.08242	Reactive groups: 0

Topological Properties
Globularity: 0.0157941	Sterimol/B1: 2.41164	Sterimol/B2: 2.93752	Sterimol/B3: 3.18545
Sterimol/B4: 4.62906	Sterimol/L: 16.4487

Surface and Volume Properties
Accessible surface: 482.687	Positive charged surface: 290.674	Negative charged surface: 192.013	Volume: 233.5
Hydrophobic surface: 382.97	Hydrophilic surface: 99.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.