MMsINC Database Search


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MMsINC code: MMs01954890

Type: Neutral
Formula: C₁₉H₁₃N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1c3ncccc3ccc1)cccc2

InChI:

InChI=1/C19H13N7/c1-2-9-15-14(8-1)17-18(22-15)23-19(26-24-17)25-21-11-13-6-3-5-12-7-4-10-20-16(12)13/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)=118.527 kcal/mol

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

Topological Properties
Globularity: 1.07086e-06	Sterimol/B1: 2.10051	Sterimol/B2: 2.11123	Sterimol/B3: 3.74405
Sterimol/B4: 6.33233	Sterimol/L: 18.6766

Surface and Volume Properties
Accessible surface: 589.228	Positive charged surface: 352.55	Negative charged surface: 225.523	Volume: 315
Hydrophobic surface: 440.568	Hydrophilic surface: 148.66

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.