MMsINC Database Search


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MMsINC code: MMs01221939

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NN=C1CCCCC1)c1ccncc1

InChI:

InChI=1/C12H15N3O/c16-12(10-6-8-13-9-7-10)15-14-11-4-2-1-3-5-11/h6-9H,1-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3611 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -1.64235	SlogP: 2.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0369171	Sterimol/B1: 2.83532	Sterimol/B2: 3.06533	Sterimol/B3: 3.31974
Sterimol/B4: 5.27598	Sterimol/L: 14.2442

Surface and Volume Properties
Accessible surface: 444.085	Positive charged surface: 313.148	Negative charged surface: 130.937	Volume: 218.25
Hydrophobic surface: 366.363	Hydrophilic surface: 77.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.