MMsINC Database Search


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MMsINC code: MMs00837522

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O1CCN(CC1)C=1NC(=O)c2n(cnc2N=1)Cc1ccccc1

InChI:

InChI=1/C16H17N5O2/c22-15-13-14(18-16(19-15)20-6-8-23-9-7-20)17-11-21(13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4826 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -2.94847	SlogP: 1.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0717789	Sterimol/B1: 2.44629	Sterimol/B2: 3.13835	Sterimol/B3: 5.08034
Sterimol/B4: 6.31969	Sterimol/L: 15.5403

Surface and Volume Properties
Accessible surface: 537.504	Positive charged surface: 388.744	Negative charged surface: 148.761	Volume: 286.5
Hydrophobic surface: 397.233	Hydrophilic surface: 140.271

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.