MMsINC Database Search


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MMsINC code: MMs00633505

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O1c2cc(NC(=O)N3CCN(CC3)c3ncccn3)ccc2OC1

InChI:

InChI=1/C16H17N5O3/c22-16(19-12-2-3-13-14(10-12)24-11-23-13)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9931 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.65249	SlogP: 1.5594	Reactive groups: 0

Topological Properties
Globularity: 0.0551216	Sterimol/B1: 2.097	Sterimol/B2: 3.51969	Sterimol/B3: 4.28081
Sterimol/B4: 5.36457	Sterimol/L: 18.965

Surface and Volume Properties
Accessible surface: 562.639	Positive charged surface: 432.395	Negative charged surface: 130.245	Volume: 296.5
Hydrophobic surface: 440.703	Hydrophilic surface: 121.936

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.