MMsINC Database Search


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MMsINC code: MMs02271310

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(cc1-c1nc(cnc1C)C)cccc2

InChI:

InChI=1/C14H13N3/c1-9-8-15-10(2)14(16-9)13-7-11-5-3-4-6-12(11)17-13/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3668 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.14926	SlogP: 3.24174	Reactive groups: 0

Topological Properties
Globularity: 0.0382921	Sterimol/B1: 2.28664	Sterimol/B2: 2.34088	Sterimol/B3: 3.13658
Sterimol/B4: 6.63879	Sterimol/L: 13.9512

Surface and Volume Properties
Accessible surface: 453.153	Positive charged surface: 279.955	Negative charged surface: 167.614	Volume: 226
Hydrophobic surface: 414.094	Hydrophilic surface: 39.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.