MMsINC Database Search


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MMsINC code: MMs02046070

Type: Neutral
Formula: C₁₄H₁₄ClN₅O

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCCO)c(cc1)C

InChI:

InChI=1/C14H14ClN5O/c1-9-2-3-10(15)6-12(9)20-14-11(7-19-20)13(16-4-5-21)17-8-18-14/h2-3,6-8,21H,4-5H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8281 kcal/mol

Physical Properties
Molecular Weight: 303.753 g/mol	logS: -3.85277	SlogP: 2.18152	Reactive groups: 0

Topological Properties
Globularity: 0.0416181	Sterimol/B1: 2.17333	Sterimol/B2: 2.34597	Sterimol/B3: 4.01772
Sterimol/B4: 7.35566	Sterimol/L: 16.0861

Surface and Volume Properties
Accessible surface: 535.932	Positive charged surface: 343.919	Negative charged surface: 186.646	Volume: 272.25
Hydrophobic surface: 404.256	Hydrophilic surface: 131.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.