MMsINC Database Search


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MMsINC code: MMs02996442

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O(C)c1ccccc1\C=N\c1ncccn1

InChI:

InChI=1/C12H11N3O/c1-16-11-6-3-2-5-10(11)9-15-12-13-7-4-8-14-12/h2-9H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3296 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.8646	SlogP: 2.2358	Reactive groups: 0

Topological Properties
Globularity: 0.00541874	Sterimol/B1: 2.31964	Sterimol/B2: 2.37256	Sterimol/B3: 2.37656
Sterimol/B4: 7.24406	Sterimol/L: 14.1117

Surface and Volume Properties
Accessible surface: 443.176	Positive charged surface: 331.235	Negative charged surface: 111.941	Volume: 211.125
Hydrophobic surface: 388.877	Hydrophilic surface: 54.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02996443
PUBCHEM-ZINC03121571