MMsINC Database Search


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MMsINC code: MMs02609111

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1cc(ncc1CNc1ncc(cn1)-c1ccc(cc1)C)C

InChI:

InChI=1/C17H17N5/c1-12-3-5-14(6-4-12)15-8-20-17(21-9-15)22-11-16-10-18-13(2)7-19-16/h3-10H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2142 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.30417	SlogP: 3.42894	Reactive groups: 0

Topological Properties
Globularity: 0.0169444	Sterimol/B1: 3.51286	Sterimol/B2: 3.53565	Sterimol/B3: 3.5774
Sterimol/B4: 3.89362	Sterimol/L: 20.1843

Surface and Volume Properties
Accessible surface: 574.438	Positive charged surface: 399.633	Negative charged surface: 163.903	Volume: 292.625
Hydrophobic surface: 492.071	Hydrophilic surface: 82.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.