MMsINC Database Search


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MMsINC code: MMs01064066

Type: Neutral
Formula: C₁₆H₁₆ClN₅

SMILES:

Clc1cc(Nc2ncnc3n4CCCCCc4nc23)ccc1

InChI:

InChI=1/C16H16ClN5/c17-11-5-4-6-12(9-11)20-15-14-16(19-10-18-15)22-8-3-1-2-7-13(22)21-14/h4-6,9-10H,1-3,7-8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3041 kcal/mol

Physical Properties
Molecular Weight: 313.792 g/mol	logS: -4.65282	SlogP: 4.21607	Reactive groups: 0

Topological Properties
Globularity: 0.0291425	Sterimol/B1: 2.43245	Sterimol/B2: 3.54037	Sterimol/B3: 3.95204
Sterimol/B4: 5.44476	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 536.384	Positive charged surface: 350.205	Negative charged surface: 186.179	Volume: 288.125
Hydrophobic surface: 448.914	Hydrophilic surface: 87.47

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.