MMsINC Database Search


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MMsINC code: MMs02628663

Type: Neutral
Formula: C₉H₁₀ClN₃

SMILES:

ClCCn1c2c(nc1C)cncc2

InChI:

InChI=1/C9H10ClN3/c1-7-12-8-6-11-4-2-9(8)13(7)5-3-10/h2,4,6H,3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8091 kcal/mol

Physical Properties
Molecular Weight: 195.653 g/mol	logS: -1.19802	SlogP: 2.24492	Reactive groups: 1

Topological Properties
Globularity: 0.0829239	Sterimol/B1: 2.52036	Sterimol/B2: 2.56877	Sterimol/B3: 2.93646
Sterimol/B4: 6.94388	Sterimol/L: 10.6239

Surface and Volume Properties
Accessible surface: 382.912	Positive charged surface: 236.139	Negative charged surface: 146.773	Volume: 180.75
Hydrophobic surface: 268.636	Hydrophilic surface: 114.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.