MMsINC Database Search


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MMsINC code: MMs00415426

Type: Neutral
Formula: C₁₃H₁₃ClN₆O

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2NCCO

InChI:

InChI=1/C13H13ClN6O/c14-10-4-2-1-3-9(10)7-20-13-11(18-19-20)12(15-5-6-21)16-8-17-13/h1-4,8,21H,5-7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6842 kcal/mol

Physical Properties
Molecular Weight: 304.741 g/mol	logS: -3.1254	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0984646	Sterimol/B1: 2.60827	Sterimol/B2: 4.18945	Sterimol/B3: 5.45004
Sterimol/B4: 5.50153	Sterimol/L: 15.1373

Surface and Volume Properties
Accessible surface: 525.327	Positive charged surface: 336.644	Negative charged surface: 188.684	Volume: 268.375
Hydrophobic surface: 341.944	Hydrophilic surface: 183.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.