MMsINC Database Search


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MMsINC code: MMs01074263

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(N)c1ccc(\N=C\c2[nH]ccc2)cc1

InChI:

InChI=1/C12H11N3O/c13-12(16)9-3-5-10(6-4-9)15-8-11-2-1-7-14-11/h1-8,14H,(H2,13,16)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6945 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.15788	SlogP: 1.8642	Reactive groups: 0

Topological Properties
Globularity: 0.0176391	Sterimol/B1: 2.41976	Sterimol/B2: 2.81371	Sterimol/B3: 2.91297
Sterimol/B4: 4.65214	Sterimol/L: 15.253

Surface and Volume Properties
Accessible surface: 438.687	Positive charged surface: 249.007	Negative charged surface: 189.68	Volume: 207.5
Hydrophobic surface: 260.629	Hydrophilic surface: 178.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.