MMsINC Database Search


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MMsINC code: MMs02816083

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(C)c1ccc(-n2c3CCCCc3c3c2ncnc3N)cc1

InChI:

InChI=1/C17H18N4O/c1-22-12-8-6-11(7-9-12)21-14-5-3-2-4-13(14)15-16(18)19-10-20-17(15)21/h6-10H,2-5H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.256 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.7039	SlogP: 2.89004	Reactive groups: 0

Topological Properties
Globularity: 0.0682953	Sterimol/B1: 2.61838	Sterimol/B2: 4.25895	Sterimol/B3: 5.24413
Sterimol/B4: 6.53647	Sterimol/L: 15.2352

Surface and Volume Properties
Accessible surface: 530.542	Positive charged surface: 403.676	Negative charged surface: 120.917	Volume: 283.5
Hydrophobic surface: 396.283	Hydrophilic surface: 134.259

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.