MMsINC Database Search


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MMsINC code: MMs02428122

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1NN=C(c2c1cccc2)c1n[nH]c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2164 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -4.39499	SlogP: 2.0587	Reactive groups: 0

Topological Properties
Globularity: 1.65323e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09916	Sterimol/B3: 2.5544
Sterimol/B4: 6.90894	Sterimol/L: 14.3209

Surface and Volume Properties
Accessible surface: 456.784	Positive charged surface: 246.464	Negative charged surface: 204.43	Volume: 239.5
Hydrophobic surface: 311.574	Hydrophilic surface: 145.21

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.