MMsINC Database Search


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MMsINC code: MMs03524552

Type: Neutral
Formula: C₁₀H₁₂ClN₃

SMILES:

Clc1cccc(C)c1NC=1NCCN=1

InChI:

InChI=1/C10H12ClN3/c1-7-3-2-4-8(11)9(7)14-10-12-5-6-13-10/h2-4H,5-6H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2058 kcal/mol

Physical Properties
Molecular Weight: 209.68 g/mol	logS: -2.56656	SlogP: 2.01952	Reactive groups: 0

Topological Properties
Globularity: 0.151623	Sterimol/B1: 2.03039	Sterimol/B2: 3.37302	Sterimol/B3: 3.72394
Sterimol/B4: 7.08326	Sterimol/L: 11.7434

Surface and Volume Properties
Accessible surface: 411.941	Positive charged surface: 269.252	Negative charged surface: 142.689	Volume: 196.75
Hydrophobic surface: 343.631	Hydrophilic surface: 68.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.