MMsINC Database Search


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MMsINC code: MMs00500461

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NC1CCCCC1)Nc1cccnc1

InChI:

InChI=1/C12H17N3O/c16-12(14-10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h4,7-10H,1-3,5-6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0604 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.64119	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.0778235	Sterimol/B1: 2.40923	Sterimol/B2: 2.878	Sterimol/B3: 4.18377
Sterimol/B4: 4.73625	Sterimol/L: 14.9622

Surface and Volume Properties
Accessible surface: 449.707	Positive charged surface: 353.625	Negative charged surface: 96.0821	Volume: 221.875
Hydrophobic surface: 376.324	Hydrophilic surface: 73.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.