MMsINC Database Search


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MMsINC code: MMs01030249

Type: Neutral
Formula: C₁₉H₁₈N₆O₂

SMILES:

O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(=O)NCc1ncccc1)C

InChI:

InChI=1/C19H18N6O2/c1-24-18(27)14-7-2-3-8-15(14)25-16(22-23-19(24)25)9-10-17(26)21-12-13-6-4-5-11-20-13/h2-8,11H,9-10,12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7931 kcal/mol

Physical Properties
Molecular Weight: 362.393 g/mol	logS: -3.10551	SlogP: 1.76767	Reactive groups: 0

Topological Properties
Globularity: 0.0749908	Sterimol/B1: 2.47981	Sterimol/B2: 3.12323	Sterimol/B3: 5.56319
Sterimol/B4: 7.52942	Sterimol/L: 17.7079

Surface and Volume Properties
Accessible surface: 623.113	Positive charged surface: 395.755	Negative charged surface: 227.358	Volume: 335.25
Hydrophobic surface: 469.645	Hydrophilic surface: 153.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.