MMsINC Database Search


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MMsINC code: MMs00341251

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1nn(c2c1cccc2)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9035 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.29249	SlogP: 3.05442	Reactive groups: 0

Topological Properties
Globularity: 0.122628	Sterimol/B1: 2.2353	Sterimol/B2: 3.17388	Sterimol/B3: 3.62611
Sterimol/B4: 6.80335	Sterimol/L: 12.3646

Surface and Volume Properties
Accessible surface: 427.977	Positive charged surface: 223.582	Negative charged surface: 204.394	Volume: 227
Hydrophobic surface: 368.493	Hydrophilic surface: 59.484

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.