MMsINC Database Search


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MMsINC code: MMs01775829

Type: Neutral
Formula: C₁₅H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCCCC)cc1

InChI:

InChI=1/C15H16ClN5/c1-2-3-8-17-14-13-9-20-21(15(13)19-10-18-14)12-6-4-11(16)5-7-12/h4-7,9-10H,2-3,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2177 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -4.93904	SlogP: 3.6809	Reactive groups: 0

Topological Properties
Globularity: 0.0150205	Sterimol/B1: 2.56126	Sterimol/B2: 2.68853	Sterimol/B3: 3.51538
Sterimol/B4: 5.27485	Sterimol/L: 19.8241

Surface and Volume Properties
Accessible surface: 552.199	Positive charged surface: 353.232	Negative charged surface: 192.983	Volume: 285.25
Hydrophobic surface: 446.255	Hydrophilic surface: 105.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.