MMsINC Database Search


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MMsINC code: MMs00103474

Type: Neutral
Formula: C₁₇H₁₃N₃

SMILES:

[nH]1c2c(nc1-c1cc(N)ccc1)cc1c(c2)cccc1

InChI:

InChI=1/C17H13N3/c18-14-7-3-6-13(8-14)17-19-15-9-11-4-1-2-5-12(11)10-16(15)20-17/h1-10H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4716 kcal/mol

Physical Properties
Molecular Weight: 259.312 g/mol	logS: -6.089	SlogP: 3.9653	Reactive groups: 0

Topological Properties
Globularity: 4.53895e-07	Sterimol/B1: 2.09846	Sterimol/B2: 2.10303	Sterimol/B3: 3.65633
Sterimol/B4: 4.55973	Sterimol/L: 16.1929

Surface and Volume Properties
Accessible surface: 500.472	Positive charged surface: 277.216	Negative charged surface: 212.185	Volume: 257.25
Hydrophobic surface: 405.46	Hydrophilic surface: 95.012

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.