MMsINC Database Search


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MMsINC code: MMs02109330

Type: Neutral
Formula: C₁₄H₁₀ClN₃O

SMILES:

Clc1ccc(NC=2NC(=O)c3c(N=2)cccc3)cc1

InChI:

InChI=1/C14H10ClN3O/c15-9-5-7-10(8-6-9)16-14-17-12-4-2-1-3-11(12)13(19)18-14/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9011 kcal/mol

Physical Properties
Molecular Weight: 271.707 g/mol	logS: -4.59082	SlogP: 3.183	Reactive groups: 0

Topological Properties
Globularity: 0.026653	Sterimol/B1: 2.44563	Sterimol/B2: 3.03814	Sterimol/B3: 3.4574
Sterimol/B4: 5.76897	Sterimol/L: 14.3152

Surface and Volume Properties
Accessible surface: 464.628	Positive charged surface: 227.336	Negative charged surface: 237.292	Volume: 238.375
Hydrophobic surface: 362.619	Hydrophilic surface: 102.009

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