MMsINC Database Search


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MMsINC code: MMs02613850

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)-c1cn(nc1)C

InChI:

InChI=1/C17H16N4O/c1-21-12-15(11-20-21)16-8-7-14(10-18-16)17(22)19-9-13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3439 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.766	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0338979	Sterimol/B1: 2.30302	Sterimol/B2: 3.61673	Sterimol/B3: 3.61864
Sterimol/B4: 7.27786	Sterimol/L: 17.4498

Surface and Volume Properties
Accessible surface: 564.593	Positive charged surface: 370.709	Negative charged surface: 193.884	Volume: 289.875
Hydrophobic surface: 462.91	Hydrophilic surface: 101.683

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.