MMsINC Database Search


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MMsINC code: MMs00140083

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H14N4O/c1-11-18-13-8-4-3-7-12(13)16(22)21(11)17-19-14-9-5-6-10-15(14)20(17)2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7428 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.83213	SlogP: 3.6428	Reactive groups: 0

Topological Properties
Globularity: 0.113362	Sterimol/B1: 2.40479	Sterimol/B2: 4.29658	Sterimol/B3: 4.29748
Sterimol/B4: 6.84984	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 514.683	Positive charged surface: 295.471	Negative charged surface: 219.212	Volume: 277.875
Hydrophobic surface: 449.388	Hydrophilic surface: 65.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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.