MMsINC Database Search


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MMsINC code: MMs00116034

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1nc(c2c1nc(cc2C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.659 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.82901	SlogP: 3.24174	Reactive groups: 0

Topological Properties
Globularity: 0.0458383	Sterimol/B1: 2.29594	Sterimol/B2: 2.43792	Sterimol/B3: 3.23429
Sterimol/B4: 6.73637	Sterimol/L: 13.7564

Surface and Volume Properties
Accessible surface: 434.065	Positive charged surface: 262.735	Negative charged surface: 166.727	Volume: 225.5
Hydrophobic surface: 359.334	Hydrophilic surface: 74.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.