MMsINC Database Search


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MMsINC code: MMs02215916

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1ncccn1

InChI:

InChI=1/C15H12N4O/c20-15(19-14-16-9-4-10-17-14)18-13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0224 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -4.63453	SlogP: 3.2738	Reactive groups: 0

Topological Properties
Globularity: 0.0119415	Sterimol/B1: 2.28912	Sterimol/B2: 2.97552	Sterimol/B3: 3.44081
Sterimol/B4: 6.19461	Sterimol/L: 15.9906

Surface and Volume Properties
Accessible surface: 489.402	Positive charged surface: 304.577	Negative charged surface: 173.753	Volume: 248.25
Hydrophobic surface: 400.77	Hydrophilic surface: 88.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.