MMsINC Database Search


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MMsINC code: MMs01751614

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

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

InChI:

InChI=1/C15H17N5O2/c1-9(2)13(22)17-14-18-15-16-12(21)8-11(20(15)19-14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,16,17,18,19,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2981 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -3.69461	SlogP: 1.8997	Reactive groups: 0

Topological Properties
Globularity: 0.107127	Sterimol/B1: 2.6401	Sterimol/B2: 3.9501	Sterimol/B3: 5.43792
Sterimol/B4: 5.7732	Sterimol/L: 15.0321

Surface and Volume Properties
Accessible surface: 535.598	Positive charged surface: 329.93	Negative charged surface: 205.669	Volume: 279
Hydrophobic surface: 337.83	Hydrophilic surface: 197.768

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.