MMsINC Database Search


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MMsINC code: MMs02612095

Type: Neutral
Formula: C₁₉H₁₃N₅

SMILES:

n1c(c(cnc1-c1ccncc1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C19H13N5/c1-7-20-8-2-14(1)17-13-23-19(16-5-11-22-12-6-16)24-18(17)15-3-9-21-10-4-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8115 kcal/mol

Physical Properties
Molecular Weight: 311.348 g/mol	logS: -4.02054	SlogP: 3.6626	Reactive groups: 0

Topological Properties
Globularity: 0.0429619	Sterimol/B1: 2.4623	Sterimol/B2: 2.46611	Sterimol/B3: 3.78647
Sterimol/B4: 8.46925	Sterimol/L: 14.6808

Surface and Volume Properties
Accessible surface: 532.711	Positive charged surface: 394.415	Negative charged surface: 125.583	Volume: 297.375
Hydrophobic surface: 459.287	Hydrophilic surface: 73.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.