MMsINC Database Search


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MMsINC code: MMs02747692

Type: Neutral
Formula: C₉H₁₀ClN₃

SMILES:

Clc1cc2nc(n(c2cc1)C)NC

InChI:

InChI=1/C9H10ClN3/c1-11-9-12-7-5-6(10)3-4-8(7)13(9)2/h3-5H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5254 kcal/mol

Physical Properties
Molecular Weight: 195.653 g/mol	logS: -2.83108	SlogP: 2.6276	Reactive groups: 0

Topological Properties
Globularity: 0.0206956	Sterimol/B1: 2.37632	Sterimol/B2: 2.50682	Sterimol/B3: 2.95483
Sterimol/B4: 5.74905	Sterimol/L: 12.6261

Surface and Volume Properties
Accessible surface: 393.389	Positive charged surface: 252.728	Negative charged surface: 140.661	Volume: 182.625
Hydrophobic surface: 346.475	Hydrophilic surface: 46.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.