MMsINC Database Search


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MMsINC code: MMs01078676

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

n1c2c(n(C)c1-c1ccc(N)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1805 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.10513	SlogP: 3.1817	Reactive groups: 0

Topological Properties
Globularity: 0.0165381	Sterimol/B1: 2.03382	Sterimol/B2: 2.09527	Sterimol/B3: 2.91518
Sterimol/B4: 6.4746	Sterimol/L: 14.5327

Surface and Volume Properties
Accessible surface: 443.825	Positive charged surface: 280.578	Negative charged surface: 163.247	Volume: 223.25
Hydrophobic surface: 361.372	Hydrophilic surface: 82.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01078675
CHEMSTAR-ZINC01470684