MMsINC Database Search


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MMsINC code: MMs01008944

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc2ncccc2nc1-c1ccccc1

InChI:

InChI=1/C17H16N4O/c1-2-5-13(6-3-1)15-17(21-9-11-22-12-10-21)20-16-14(19-15)7-4-8-18-16/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.325 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.06089	SlogP: 2.5284	Reactive groups: 0

Topological Properties
Globularity: 0.125586	Sterimol/B1: 2.78362	Sterimol/B2: 3.27474	Sterimol/B3: 4.04105
Sterimol/B4: 8.31737	Sterimol/L: 12.9992

Surface and Volume Properties
Accessible surface: 516.39	Positive charged surface: 362.607	Negative charged surface: 151.015	Volume: 281.25
Hydrophobic surface: 441.395	Hydrophilic surface: 74.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.