MMsINC Database Search


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MMsINC code: MMs01690050

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(NC(C)c1ccc(-n2ccnc2)cc1)c1ncccc1

InChI:

InChI=1/C17H16N4O/c1-13(20-17(22)16-4-2-3-9-19-16)14-5-7-15(8-6-14)21-11-10-18-12-21/h2-13H,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8316 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.84299	SlogP: 2.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0505344	Sterimol/B1: 2.27314	Sterimol/B2: 2.32069	Sterimol/B3: 4.59484
Sterimol/B4: 7.31089	Sterimol/L: 17.0636

Surface and Volume Properties
Accessible surface: 551.65	Positive charged surface: 339.695	Negative charged surface: 211.954	Volume: 286.75
Hydrophobic surface: 441.604	Hydrophilic surface: 110.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.