MMsINC Database Search


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MMsINC code: MMs01866298

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

o1c2c(ncnc2N2CCCC2)c2cc3CCCCc3nc12

InChI:

InChI=1/C17H18N4O/c1-2-6-13-11(5-1)9-12-14-15(22-17(12)20-13)16(19-10-18-14)21-7-3-4-8-21/h9-10H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.382 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.93477	SlogP: 3.24994	Reactive groups: 0

Topological Properties
Globularity: 0.0270615	Sterimol/B1: 2.72427	Sterimol/B2: 3.35811	Sterimol/B3: 4.02292
Sterimol/B4: 5.62922	Sterimol/L: 16.4518

Surface and Volume Properties
Accessible surface: 524.967	Positive charged surface: 410.525	Negative charged surface: 107.784	Volume: 280.75
Hydrophobic surface: 406.152	Hydrophilic surface: 118.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.