MMsINC Database Search


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MMsINC code: MMs02076365

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(CC)c1ccc(cc1)CC1=NN=C(NC1=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1502 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.54597	SlogP: 1.97667	Reactive groups: 0

Topological Properties
Globularity: 0.0598624	Sterimol/B1: 3.51381	Sterimol/B2: 3.99755	Sterimol/B3: 4.05707
Sterimol/B4: 8.3465	Sterimol/L: 16.0836

Surface and Volume Properties
Accessible surface: 593.639	Positive charged surface: 410.155	Negative charged surface: 183.483	Volume: 304.375
Hydrophobic surface: 428.233	Hydrophilic surface: 165.406

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: no related molecules available.