MMsINC Database Search


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MMsINC code: MMs01014707

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(n1ccnc1)N1CCC(=CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N4O/c22-17(21-10-7-18-12-21)20-8-5-13(6-9-20)15-11-19-16-4-2-1-3-14(15)16/h1-5,7,10-12,19H,6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.069 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.60962	SlogP: 3.1218	Reactive groups: 0

Topological Properties
Globularity: 0.10091	Sterimol/B1: 2.4829	Sterimol/B2: 3.13928	Sterimol/B3: 4.1659
Sterimol/B4: 6.97506	Sterimol/L: 14.698

Surface and Volume Properties
Accessible surface: 524.911	Positive charged surface: 347.058	Negative charged surface: 173.701	Volume: 281.875
Hydrophobic surface: 399.8	Hydrophilic surface: 125.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.