MMsINC Database Search


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MMsINC code: MMs02674709

Type: Neutral
Formula: C₁₂H₁₁ClN₄O₂

SMILES:

Clc1cc(OC)c(NC(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C12H11ClN4O2/c1-19-10-7-8(13)3-4-9(10)16-12(18)17-11-14-5-2-6-15-11/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)=32.6612 kcal/mol

Physical Properties
Molecular Weight: 278.699 g/mol	logS: -3.54132	SlogP: 2.7826	Reactive groups: 0

Topological Properties
Globularity: 0.0156856	Sterimol/B1: 2.41729	Sterimol/B2: 2.57147	Sterimol/B3: 2.92501
Sterimol/B4: 7.14279	Sterimol/L: 15.1955

Surface and Volume Properties
Accessible surface: 492.996	Positive charged surface: 327.753	Negative charged surface: 165.242	Volume: 240.875
Hydrophobic surface: 394.807	Hydrophilic surface: 98.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.