MMsINC Database Search


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

MMsINC code: MMs01044792

Type: Neutral
Formula: C₁₅H₁₇ClN₄

SMILES:

Clc1cc(Nc2ncnc(N3CCCC3)c2)ccc1C

InChI:

InChI=1/C15H17ClN4/c1-11-4-5-12(8-13(11)16)19-14-9-15(18-10-17-14)20-6-2-3-7-20/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8456 kcal/mol

Physical Properties
Molecular Weight: 288.782 g/mol	logS: -3.90513	SlogP: 3.78222	Reactive groups: 0

Topological Properties
Globularity: 0.0255956	Sterimol/B1: 2.80113	Sterimol/B2: 3.09003	Sterimol/B3: 3.69227
Sterimol/B4: 4.93017	Sterimol/L: 16.5218

Surface and Volume Properties
Accessible surface: 526.856	Positive charged surface: 352.953	Negative charged surface: 173.903	Volume: 274.5
Hydrophobic surface: 438.131	Hydrophilic surface: 88.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.