MMsINC Database Search


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MMsINC code: MMs01955133

Type: Neutral
Formula: C₁₉H₁₃N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1c3c(ncc1)cccc3)cccc2

InChI:

InChI=1/C19H13N7/c1-3-7-15-13(5-1)12(9-10-20-15)11-21-25-19-23-18-17(24-26-19)14-6-2-4-8-16(14)22-18/h1-11H,(H2,22,23,25,26)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.527 kcal/mol

Physical Properties
Molecular Weight: 339.362 g/mol	logS: -5.96275	SlogP: 3.5003	Reactive groups: 0

Topological Properties
Globularity: 0.000461209	Sterimol/B1: 2.13829	Sterimol/B2: 2.35554	Sterimol/B3: 3.79176
Sterimol/B4: 6.31076	Sterimol/L: 18.633

Surface and Volume Properties
Accessible surface: 588.129	Positive charged surface: 343.437	Negative charged surface: 233.459	Volume: 310.625
Hydrophobic surface: 430.469	Hydrophilic surface: 157.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.