MMsINC Database Search


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MMsINC code: MMs01751241

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C1Nc2n(nc(n2)NC(=O)CC(C)C)C(C1)c1ccccc1

InChI:

InChI=1/C16H19N5O2/c1-10(2)8-13(22)17-15-19-16-18-14(23)9-12(21(16)20-15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H2,17,18,19,20,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9753 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -4.52328	SlogP: 2.2898	Reactive groups: 0

Topological Properties
Globularity: 0.073722	Sterimol/B1: 3.38417	Sterimol/B2: 3.97031	Sterimol/B3: 4.10199
Sterimol/B4: 6.09741	Sterimol/L: 16.1366

Surface and Volume Properties
Accessible surface: 563.967	Positive charged surface: 361.025	Negative charged surface: 202.942	Volume: 296.125
Hydrophobic surface: 363.288	Hydrophilic surface: 200.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.