MMsINC Database Search


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MMsINC code: MMs02630981

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O/c1-11(12-7-3-2-4-8-12)17-16(20)15-18-13-9-5-6-10-14(13)19-15/h2-11H,1H3,(H,17,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3515 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.87764	SlogP: 3.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0481956	Sterimol/B1: 2.29365	Sterimol/B2: 2.38797	Sterimol/B3: 4.71912
Sterimol/B4: 6.44545	Sterimol/L: 16.0402

Surface and Volume Properties
Accessible surface: 515.946	Positive charged surface: 295.135	Negative charged surface: 220.811	Volume: 260.5
Hydrophobic surface: 415.62	Hydrophilic surface: 100.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.