MMsINC Database Search


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MMsINC code: MMs02050951

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N\Nc1ncnc2c1cccc2

InChI:

InChI=1/C17H13N5O/c1-10-6-7-14-12(8-10)15(17(23)20-14)21-22-16-11-4-2-3-5-13(11)18-9-19-16/h2-9H,1H3,(H,18,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.675 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -5.19136	SlogP: 2.70652	Reactive groups: 0

Topological Properties
Globularity: 0.00705673	Sterimol/B1: 2.06045	Sterimol/B2: 2.1809	Sterimol/B3: 2.59712
Sterimol/B4: 9.03669	Sterimol/L: 14.75

Surface and Volume Properties
Accessible surface: 521.227	Positive charged surface: 297.792	Negative charged surface: 217.869	Volume: 280.125
Hydrophobic surface: 337.138	Hydrophilic surface: 184.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.