MMsINC Database Search


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MMsINC code: MMs02928931

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(Nc1cnn(CC)c1C(=O)N)c1ccccc1C

InChI:

InChI=1/C14H16N4O2/c1-3-18-12(13(15)19)11(8-16-18)17-14(20)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3,(H2,15,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5014 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.89109	SlogP: 1.82902	Reactive groups: 0

Topological Properties
Globularity: 0.0410681	Sterimol/B1: 2.03328	Sterimol/B2: 3.62665	Sterimol/B3: 4.45462
Sterimol/B4: 5.16098	Sterimol/L: 15.3926

Surface and Volume Properties
Accessible surface: 508.327	Positive charged surface: 329.42	Negative charged surface: 178.908	Volume: 258.25
Hydrophobic surface: 353.992	Hydrophilic surface: 154.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.