MMsINC Database Search


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MMsINC code: MMs03843094

Type: Neutral
Formula: C₉H₁₀ClN₅

SMILES:

Clc1ccccc1CNc1nnnn1C

InChI:

InChI=1/C9H10ClN5/c1-15-9(12-13-14-15)11-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7437 kcal/mol

Physical Properties
Molecular Weight: 223.667 g/mol	logS: -2.12986	SlogP: 2.1012	Reactive groups: 0

Topological Properties
Globularity: 0.120073	Sterimol/B1: 2.24518	Sterimol/B2: 2.59076	Sterimol/B3: 5.06146
Sterimol/B4: 5.1983	Sterimol/L: 12.7959

Surface and Volume Properties
Accessible surface: 419.053	Positive charged surface: 210.897	Negative charged surface: 173.257	Volume: 198.375
Hydrophobic surface: 349.002	Hydrophilic surface: 70.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.