MMsINC Database Search


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MMsINC code: MMs00928177

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(C)c1cc2c3CCN=C4NCCn(c34)c2cc1

InChI:

InChI=1/C14H15N3O/c1-18-9-2-3-12-11(8-9)10-4-5-15-14-13(10)17(12)7-6-16-14/h2-3,8H,4-7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3288 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.3457	SlogP: 1.82217	Reactive groups: 0

Topological Properties
Globularity: 0.0328517	Sterimol/B1: 2.8398	Sterimol/B2: 2.84219	Sterimol/B3: 4.68257
Sterimol/B4: 4.79886	Sterimol/L: 13.5274

Surface and Volume Properties
Accessible surface: 449.717	Positive charged surface: 351.594	Negative charged surface: 92.4332	Volume: 233.125
Hydrophobic surface: 367.148	Hydrophilic surface: 82.569

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.