MMsINC Database Search


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MMsINC code: MMs00309895

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)NC)C

InChI:

InChI=1/C13H17N3O2/c1-7-4-9-10(5-8(7)2)16-13(18)11(15-9)6-12(17)14-3/h4-5,11,15H,6H2,1-3H3,(H,14,17)(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7529 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.5346	SlogP: 1.17214	Reactive groups: 0

Topological Properties
Globularity: 0.0988432	Sterimol/B1: 2.10824	Sterimol/B2: 3.03351	Sterimol/B3: 3.88901
Sterimol/B4: 7.98741	Sterimol/L: 13.4534

Surface and Volume Properties
Accessible surface: 476.891	Positive charged surface: 336.131	Negative charged surface: 140.76	Volume: 240.25
Hydrophobic surface: 344.426	Hydrophilic surface: 132.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.