MMsINC Database Search


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MMsINC code: MMs02680056

Type: Neutral
Formula: C₁₄H₁₀N₄O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1nccnc1

InChI:

InChI=1/C14H10N4O/c19-14(13-9-15-5-6-16-13)18-11-7-10-3-1-2-4-12(10)17-8-11/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6943 kcal/mol

Physical Properties
Molecular Weight: 250.261 g/mol	logS: -1.58005	SlogP: 2.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0128516	Sterimol/B1: 2.3333	Sterimol/B2: 2.49678	Sterimol/B3: 2.96284
Sterimol/B4: 5.81095	Sterimol/L: 16.2129

Surface and Volume Properties
Accessible surface: 464.751	Positive charged surface: 319.186	Negative charged surface: 140.157	Volume: 232.5
Hydrophobic surface: 366.728	Hydrophilic surface: 98.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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.