MMsINC Database Search


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MMsINC code: MMs00657971

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

O=C(Nc1ccncc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C13H10N4O/c18-13(17-10-3-5-14-6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-8H,(H,15,16)(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9346 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -2.51643	SlogP: 2.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0141212	Sterimol/B1: 2.30761	Sterimol/B2: 2.79802	Sterimol/B3: 2.87373
Sterimol/B4: 5.24557	Sterimol/L: 15.3564

Surface and Volume Properties
Accessible surface: 441.162	Positive charged surface: 297.595	Negative charged surface: 143.568	Volume: 220.625
Hydrophobic surface: 334.963	Hydrophilic surface: 106.199

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.