MMsINC Database Search


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MMsINC code: MMs02696753

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1Nc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8321 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.18711	SlogP: 3.61492	Reactive groups: 0

Topological Properties
Globularity: 0.00660783	Sterimol/B1: 2.04179	Sterimol/B2: 2.12668	Sterimol/B3: 2.48094
Sterimol/B4: 6.63777	Sterimol/L: 14.1952

Surface and Volume Properties
Accessible surface: 445.134	Positive charged surface: 266.581	Negative charged surface: 178.554	Volume: 224.75
Hydrophobic surface: 386.28	Hydrophilic surface: 58.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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.