MMsINC Database Search


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MMsINC code: MMs02046085

Type: Neutral
Formula: C₁₄H₁₄ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCC)c(cc1)C

InChI:

InChI=1/C14H14ClN5/c1-3-16-13-11-7-19-20(14(11)18-8-17-13)12-6-10(15)5-4-9(12)2/h4-8H,3H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8698 kcal/mol

Physical Properties
Molecular Weight: 287.754 g/mol	logS: -4.38252	SlogP: 3.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0372499	Sterimol/B1: 2.95277	Sterimol/B2: 3.21605	Sterimol/B3: 3.87733
Sterimol/B4: 5.72477	Sterimol/L: 16.0892

Surface and Volume Properties
Accessible surface: 517.528	Positive charged surface: 320.6	Negative charged surface: 192.022	Volume: 264.5
Hydrophobic surface: 412.17	Hydrophilic surface: 105.358

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.