MMsINC Database Search


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MMsINC code: MMs03589711

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1N=C(Nc2c1cccc2)c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1407 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -4.21087	SlogP: 2.5754	Reactive groups: 0

Topological Properties
Globularity: 9.3082e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.1	Sterimol/B3: 3.98951
Sterimol/B4: 4.97035	Sterimol/L: 15.9728

Surface and Volume Properties
Accessible surface: 473.342	Positive charged surface: 259.813	Negative charged surface: 213.529	Volume: 242.5
Hydrophobic surface: 352.662	Hydrophilic surface: 120.68

Pharmacophoric Properties
Hydrogen bond donors: 3	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.