MMsINC Database Search


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MMsINC code: MMs02839758

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c2c(cccc2\N=C\N(C)C)ccc1

InChI:

InChI=1/C12H13N3/c1-15(2)9-14-11-7-3-5-10-6-4-8-13-12(10)11/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5292 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.06057	SlogP: 2.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0481046	Sterimol/B1: 2.48106	Sterimol/B2: 3.60741	Sterimol/B3: 4.16829
Sterimol/B4: 6.33628	Sterimol/L: 12.8607

Surface and Volume Properties
Accessible surface: 432.31	Positive charged surface: 333.586	Negative charged surface: 93.9896	Volume: 208.75
Hydrophobic surface: 402.448	Hydrophilic surface: 29.862

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.