MMsINC Database Search


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MMsINC code: MMs00337900

Type: Neutral
Formula: C₉H₁₀ClN₃

SMILES:

Clc1cc2nc([nH]c2cc1)CNC

InChI:

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


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.948 kcal/mol

Physical Properties
Molecular Weight: 195.653 g/mol	logS: -2.11119	SlogP: 2.2021	Reactive groups: 0

Topological Properties
Globularity: 0.0364509	Sterimol/B1: 2.44638	Sterimol/B2: 3.30526	Sterimol/B3: 3.84105
Sterimol/B4: 4.04881	Sterimol/L: 13.5193

Surface and Volume Properties
Accessible surface: 399.66	Positive charged surface: 245.774	Negative charged surface: 153.885	Volume: 180
Hydrophobic surface: 321.324	Hydrophilic surface: 78.336

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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ASINEX-ZINC04453802