MMsINC Database Search


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MMsINC code: MMs02046058

Type: Neutral
Formula: C₁₇H₁₈ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3N2CCCCC2)ccc1C

InChI:

InChI=1/C17H18ClN5/c1-12-5-6-13(9-15(12)18)23-17-14(10-21-23)16(19-11-20-17)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.598 kcal/mol

Physical Properties
Molecular Weight: 327.819 g/mol	logS: -4.94041	SlogP: 3.76762	Reactive groups: 0

Topological Properties
Globularity: 0.0224381	Sterimol/B1: 2.80589	Sterimol/B2: 3.19232	Sterimol/B3: 3.92412
Sterimol/B4: 4.98339	Sterimol/L: 17.3384

Surface and Volume Properties
Accessible surface: 560.818	Positive charged surface: 368.828	Negative charged surface: 187.14	Volume: 305.75
Hydrophobic surface: 487.773	Hydrophilic surface: 73.045

Pharmacophoric Properties
Hydrogen bond donors: 0	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.