MMsINC Database Search


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MMsINC code: MMs01186238

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C1CC1)C

InChI:

InChI=1/C16H19N3O3/c1-3-19-13-7-6-11(16(21)22)8-12(13)18-14(19)9(2)17-15(20)10-4-5-10/h6-10H,3-5H2,1-2H3,(H,17,20)(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9243 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.60922	SlogP: 2.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0926295	Sterimol/B1: 2.42347	Sterimol/B2: 3.63231	Sterimol/B3: 4.37094
Sterimol/B4: 8.58474	Sterimol/L: 16.641

Surface and Volume Properties
Accessible surface: 557.911	Positive charged surface: 344.038	Negative charged surface: 213.873	Volume: 291.25
Hydrophobic surface: 320.412	Hydrophilic surface: 237.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01186239
COMGENEX-ZINC06690732