MMsINC Database Search


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MMsINC code: MMs01301744

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/n1ncc2c1cccc2

InChI:

InChI=1/C15H10N4O/c20-15-14(11-6-2-3-7-12(11)17-15)18-19-13-8-4-1-5-10(13)9-16-19/h1-9H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6279 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -4.21848	SlogP: 2.2408	Reactive groups: 0

Topological Properties
Globularity: 0.194801	Sterimol/B1: 3.06785	Sterimol/B2: 4.46837	Sterimol/B3: 5.45582
Sterimol/B4: 5.6653	Sterimol/L: 12.3054

Surface and Volume Properties
Accessible surface: 463.236	Positive charged surface: 251.724	Negative charged surface: 208.666	Volume: 242.375
Hydrophobic surface: 339.832	Hydrophilic surface: 123.404

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.