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MMsINC code: MMs01883251

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccncc1

InChI:

InChI=1/C19H17N5O/c1-2-11-24-18-15(12-14-5-3-4-6-16(14)21-18)17(23-24)22-19(25)13-7-9-20-10-8-13/h3-10,12H,2,11H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4603 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.9393	SlogP: 3.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0182761	Sterimol/B1: 2.1743	Sterimol/B2: 2.45178	Sterimol/B3: 3.21562
Sterimol/B4: 11.3452	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 598.339	Positive charged surface: 392.988	Negative charged surface: 194.983	Volume: 316.875
Hydrophobic surface: 488.754	Hydrophilic surface: 109.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.