MMsINC Database Search


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MMsINC code: MMs00092164

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(C(=O)CC1NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15-9-14(18-11-12-5-4-8-17-10-12)16(21)19(15)13-6-2-1-3-7-13/h1-8,10,14,18H,9,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4481 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.17575	SlogP: 1.7697	Reactive groups: 0

Topological Properties
Globularity: 0.0815345	Sterimol/B1: 3.17497	Sterimol/B2: 3.42037	Sterimol/B3: 3.60172
Sterimol/B4: 6.43571	Sterimol/L: 15.9952

Surface and Volume Properties
Accessible surface: 520.343	Positive charged surface: 323.686	Negative charged surface: 196.657	Volume: 269
Hydrophobic surface: 419.084	Hydrophilic surface: 101.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.