MMsINC Database Search


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MMsINC code: MMs02191035

Type: Neutral
Formula: C₁₀H₁₁ClN₂O

SMILES:

Clc1cc2nc(n(c2cc1)CCO)C

InChI:

InChI=1/C10H11ClN2O/c1-7-12-9-6-8(11)2-3-10(9)13(7)4-5-14/h2-3,6,14H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2965 kcal/mol

Physical Properties
Molecular Weight: 210.664 g/mol	logS: -2.22263	SlogP: 2.25682	Reactive groups: 0

Topological Properties
Globularity: 0.0711198	Sterimol/B1: 2.51769	Sterimol/B2: 2.75528	Sterimol/B3: 2.78057
Sterimol/B4: 6.29117	Sterimol/L: 12.3779

Surface and Volume Properties
Accessible surface: 404.956	Positive charged surface: 220.735	Negative charged surface: 184.222	Volume: 192.25
Hydrophobic surface: 325.08	Hydrophilic surface: 79.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.