MMsINC Database Search


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MMsINC code: MMs00100170

Type: Neutral
Formula: C₁₇H₁₃N₃

SMILES:

[nH]1c2c(nc1-c1ccc(N)cc1)c1c(cc2)cccc1

InChI:

InChI=1/C17H13N3/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)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)=65.8119 kcal/mol

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

Topological Properties
Globularity: 2.89209e-07	Sterimol/B1: 2.09749	Sterimol/B2: 2.10338	Sterimol/B3: 3.46131
Sterimol/B4: 6.17881	Sterimol/L: 16.1464

Surface and Volume Properties
Accessible surface: 491.666	Positive charged surface: 278.255	Negative charged surface: 202.34	Volume: 257.625
Hydrophobic surface: 401.016	Hydrophilic surface: 90.65

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.