MMsINC Database Search


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MMsINC code: MMs00126279

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(N)c1cc(N)ccc1N1CCCCC1

InChI:

InChI=1/C12H17N3O/c13-9-4-5-11(10(8-9)12(14)16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8259 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -2.03944	SlogP: 1.358	Reactive groups: 0

Topological Properties
Globularity: 0.118027	Sterimol/B1: 2.52679	Sterimol/B2: 3.61533	Sterimol/B3: 3.62833
Sterimol/B4: 7.30564	Sterimol/L: 12.7327

Surface and Volume Properties
Accessible surface: 420.966	Positive charged surface: 318.874	Negative charged surface: 102.092	Volume: 218.625
Hydrophobic surface: 266.818	Hydrophilic surface: 154.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.