MMsINC Database Search


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MMsINC code: MMs03453647

Type: Neutral
Formula: C₁₄H₁₀N₄O

SMILES:

O=C1c2c(Nc3c1cccc3)cc1[nH]c(nc1c2)N

InChI:

InChI=1/C14H10N4O/c15-14-17-11-5-8-10(6-12(11)18-14)16-9-4-2-1-3-7(9)13(8)19/h1-6H,(H,16,19)(H3,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5998 kcal/mol

Physical Properties
Molecular Weight: 250.261 g/mol	logS: -4.17483	SlogP: 2.4331	Reactive groups: 0

Topological Properties
Globularity: 0.00468613	Sterimol/B1: 2.097	Sterimol/B2: 2.60498	Sterimol/B3: 3.90929
Sterimol/B4: 4.56714	Sterimol/L: 15.1049

Surface and Volume Properties
Accessible surface: 447.485	Positive charged surface: 272.216	Negative charged surface: 175.269	Volume: 225.875
Hydrophobic surface: 256.379	Hydrophilic surface: 191.106

Pharmacophoric Properties
Hydrogen bond donors: 4	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.