MMsINC Database Search


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MMsINC code: MMs01936814

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

o1c2c(ncnc2N(C)C)c2c1cccc2

InChI:

InChI=1/C12H11N3O/c1-15(2)12-11-10(13-7-14-12)8-5-3-4-6-9(8)16-11/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7944 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -3.78722	SlogP: 2.442	Reactive groups: 0

Topological Properties
Globularity: 0.0264432	Sterimol/B1: 2.28691	Sterimol/B2: 3.48213	Sterimol/B3: 3.99085
Sterimol/B4: 5.24219	Sterimol/L: 12.9203

Surface and Volume Properties
Accessible surface: 413.373	Positive charged surface: 309.519	Negative charged surface: 98.2683	Volume: 205.5
Hydrophobic surface: 341.91	Hydrophilic surface: 71.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.