MMsINC Database Search


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MMsINC code: MMs01064955

Type: Neutral
Formula: C₁₆H₁₆ClN₅

SMILES:

Clc1cc(ccc1)CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C16H16ClN5/c17-12-5-3-4-11(8-12)9-18-15-14-16(20-10-19-15)22-7-2-1-6-13(22)21-14/h3-5,8,10H,1-2,6-7,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.941 kcal/mol

Physical Properties
Molecular Weight: 313.792 g/mol	logS: -4.39509	SlogP: 3.96087	Reactive groups: 0

Topological Properties
Globularity: 0.0568266	Sterimol/B1: 2.43725	Sterimol/B2: 3.34422	Sterimol/B3: 5.91052
Sterimol/B4: 6.79245	Sterimol/L: 16.1971

Surface and Volume Properties
Accessible surface: 560.46	Positive charged surface: 375.868	Negative charged surface: 184.592	Volume: 289
Hydrophobic surface: 460.693	Hydrophilic surface: 99.767

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.