MMsINC Database Search


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MMsINC code: MMs02213372

Type: Neutral
Formula: C₁₀H₁₁ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1OCCCC1

InChI:

InChI=1/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2659 kcal/mol

Physical Properties
Molecular Weight: 238.678 g/mol	logS: -3.18902	SlogP: 2.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0882135	Sterimol/B1: 2.50683	Sterimol/B2: 2.86777	Sterimol/B3: 3.68444
Sterimol/B4: 5.85351	Sterimol/L: 13.5138

Surface and Volume Properties
Accessible surface: 423.681	Positive charged surface: 288.239	Negative charged surface: 135.442	Volume: 208
Hydrophobic surface: 329.265	Hydrophilic surface: 94.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.