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MMsINC code: MMs01188886

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C15H17N3O3/c1-8(16-14(19)9-3-4-9)13-17-11-7-10(15(20)21)5-6-12(11)18(13)2/h5-9H,3-4H2,1-2H3,(H,16,19)(H,20,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5742 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.28201	SlogP: 2.3134	Reactive groups: 0

Topological Properties
Globularity: 0.0913041	Sterimol/B1: 2.16996	Sterimol/B2: 3.33613	Sterimol/B3: 5.87227
Sterimol/B4: 6.09879	Sterimol/L: 16.665

Surface and Volume Properties
Accessible surface: 540.492	Positive charged surface: 344.238	Negative charged surface: 196.254	Volume: 273.5
Hydrophobic surface: 327.093	Hydrophilic surface: 213.399

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

MMs01188887
COMGENEX-ZINC06696955