MMsINC Database Search


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MMsINC code: MMs01747900

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.687 kcal/mol

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

Topological Properties
Globularity: 0.0174778	Sterimol/B1: 2.16137	Sterimol/B2: 2.45082	Sterimol/B3: 3.21139
Sterimol/B4: 11.3231	Sterimol/L: 16.7654

Surface and Volume Properties
Accessible surface: 603.772	Positive charged surface: 391.428	Negative charged surface: 201.495	Volume: 316.75
Hydrophobic surface: 495.211	Hydrophilic surface: 108.561

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.