MMsINC Database Search


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MMsINC code: MMs02198049

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NC)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C12H15N3O/c1-4-15-8(2)14-10-7-9(12(16)13-3)5-6-11(10)15/h5-7H,4H2,1-3H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1903 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.16422	SlogP: 1.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0308375	Sterimol/B1: 2.10446	Sterimol/B2: 2.31011	Sterimol/B3: 3.4419
Sterimol/B4: 5.92002	Sterimol/L: 13.7862

Surface and Volume Properties
Accessible surface: 445.176	Positive charged surface: 306.897	Negative charged surface: 138.279	Volume: 219.25
Hydrophobic surface: 345.763	Hydrophilic surface: 99.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.