MMsINC Database Search


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MMsINC code: MMs00782868

Type: Neutral
Formula: C₉H₁₀ClN₃O

SMILES:

Clc1cc2nc(n(c2cc1)CCO)N

InChI:

InChI=1/C9H10ClN3O/c10-6-1-2-8-7(5-6)12-9(11)13(8)3-4-14/h1-2,5,14H,3-4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0422 kcal/mol

Physical Properties
Molecular Weight: 211.652 g/mol	logS: -2.55296	SlogP: 1.5306	Reactive groups: 0

Topological Properties
Globularity: 0.0636715	Sterimol/B1: 2.44477	Sterimol/B2: 2.66872	Sterimol/B3: 2.85476
Sterimol/B4: 6.16983	Sterimol/L: 12.4972

Surface and Volume Properties
Accessible surface: 396.635	Positive charged surface: 226.426	Negative charged surface: 170.209	Volume: 184.25
Hydrophobic surface: 247.531	Hydrophilic surface: 149.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.