MMsINC Database Search


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MMsINC code: MMs02197819

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

n1c2ncccc2n(C)c1Cc1ccccc1

InChI:

InChI=1/C14H13N3/c1-17-12-8-5-9-15-14(12)16-13(17)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1788 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.31226	SlogP: 2.91827	Reactive groups: 0

Topological Properties
Globularity: 0.130458	Sterimol/B1: 2.0768	Sterimol/B2: 3.71596	Sterimol/B3: 3.78086
Sterimol/B4: 6.23295	Sterimol/L: 13.082

Surface and Volume Properties
Accessible surface: 441.746	Positive charged surface: 288.634	Negative charged surface: 153.111	Volume: 227.375
Hydrophobic surface: 397.407	Hydrophilic surface: 44.339

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

search links for this molecule:

Parent related molecule:

MMs02197818
NANOSIN-ZINC01513492