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MMsINC code: MMs01792497

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1cc2c3N=CN(CCc4nc[nH]c4)C(=O)c3n(c2cc1)C

InChI:

InChI=1/C17H17N5O2/c1-21-14-4-3-12(24-2)7-13(14)15-16(21)17(23)22(10-20-15)6-5-11-8-18-9-19-11/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3312 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -2.95546	SlogP: 2.62747	Reactive groups: 0

Topological Properties
Globularity: 0.0212219	Sterimol/B1: 1.969	Sterimol/B2: 2.48796	Sterimol/B3: 3.37596
Sterimol/B4: 7.02937	Sterimol/L: 19.0195

Surface and Volume Properties
Accessible surface: 570.598	Positive charged surface: 429.815	Negative charged surface: 135.223	Volume: 303.75
Hydrophobic surface: 429.715	Hydrophilic surface: 140.883

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01792498
IBS-ZINC02129942