MMsINC Database Search


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MMsINC code: MMs00631998

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NCC(C)C)-c1ccccc1

InChI:

InChI=1/C15H17N5/c1-11(2)8-16-14-13-9-19-20(15(13)18-10-17-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7253 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.8913	SlogP: 2.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0293114	Sterimol/B1: 2.4629	Sterimol/B2: 3.87619	Sterimol/B3: 4.42539
Sterimol/B4: 4.46716	Sterimol/L: 17.3411

Surface and Volume Properties
Accessible surface: 519.249	Positive charged surface: 356.093	Negative charged surface: 158.338	Volume: 268
Hydrophobic surface: 403.797	Hydrophilic surface: 115.452

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.