MMsINC Database Search


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MMsINC code: MMs02628407

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)Cn1nnc(c1)-c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-20-15-9-7-13(8-10-15)11-19-12-16(17-18-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2734 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.44865	SlogP: 3.2684	Reactive groups: 0

Topological Properties
Globularity: 0.086175	Sterimol/B1: 2.19699	Sterimol/B2: 3.5758	Sterimol/B3: 3.82693
Sterimol/B4: 6.41137	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 524.828	Positive charged surface: 315.332	Negative charged surface: 209.497	Volume: 265
Hydrophobic surface: 457.168	Hydrophilic surface: 67.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.