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MMsINC code: MMs01072493

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(N)c1cc(\N=C\c2[nH]ccc2)ccc1

InChI:

InChI=1/C12H11N3O/c13-12(16)9-3-1-4-10(7-9)15-8-11-5-2-6-14-11/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)=29.3124 kcal/mol

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

Topological Properties
Globularity: 0.0217446	Sterimol/B1: 2.16954	Sterimol/B2: 2.52504	Sterimol/B3: 3.24679
Sterimol/B4: 6.17306	Sterimol/L: 15.0365

Surface and Volume Properties
Accessible surface: 436.767	Positive charged surface: 246.27	Negative charged surface: 190.497	Volume: 210.25
Hydrophobic surface: 258.892	Hydrophilic surface: 177.875

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.