MMsINC Database Search


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MMsINC code: MMs03051500

Type: Neutral
Formula: C₁₂H₁₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nc(nc2NCCc12)N

InChI:

InChI=1/C12H11ClN4/c13-8-3-1-7(2-4-8)10-9-5-6-15-11(9)17-12(14)16-10/h1-4H,5-6H2,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3178 kcal/mol

Physical Properties
Molecular Weight: 246.701 g/mol	logS: -4.03142	SlogP: 2.34717	Reactive groups: 0

Topological Properties
Globularity: 0.0491231	Sterimol/B1: 2.20569	Sterimol/B2: 3.25552	Sterimol/B3: 4.17939
Sterimol/B4: 5.89445	Sterimol/L: 13.2453

Surface and Volume Properties
Accessible surface: 445.536	Positive charged surface: 268.606	Negative charged surface: 173.067	Volume: 221.875
Hydrophobic surface: 276.995	Hydrophilic surface: 168.541

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.