MMsINC Database Search


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MMsINC code: MMs02677932

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NC1CCCCC1)Nc1ccncc1

InChI:

InChI=1/C12H17N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h6-10H,1-5H2,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9061 kcal/mol

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

Topological Properties
Globularity: 0.0816591	Sterimol/B1: 2.46986	Sterimol/B2: 3.23956	Sterimol/B3: 4.1078
Sterimol/B4: 4.96164	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 449.574	Positive charged surface: 354.875	Negative charged surface: 94.699	Volume: 221.125
Hydrophobic surface: 375.94	Hydrophilic surface: 73.634

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.