MMsINC Database Search


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MMsINC code: MMs01064124

Type: Neutral
Formula: C₁₆H₁₆ClN₅

SMILES:

Clc1ccc(Nc2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C16H16ClN5/c17-11-5-7-12(8-6-11)20-15-14-16(19-10-18-15)22-9-3-1-2-4-13(22)21-14/h5-8,10H,1-4,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2111 kcal/mol

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

Topological Properties
Globularity: 0.0284196	Sterimol/B1: 2.45111	Sterimol/B2: 3.53556	Sterimol/B3: 4.24521
Sterimol/B4: 4.74947	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 532.608	Positive charged surface: 347.021	Negative charged surface: 185.587	Volume: 287
Hydrophobic surface: 445.382	Hydrophilic surface: 87.226

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.