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MMsINC code: MMs03398461

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H15N3O2/c21-17(22)14-8-13-16(19-9-18-13)15(20-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,9,14-15,20H,8H2,(H,18,19)(H,21,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.863 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.86093	SlogP: 2.34667	Reactive groups: 0

Topological Properties
Globularity: 0.213845	Sterimol/B1: 2.98713	Sterimol/B2: 3.7006	Sterimol/B3: 5.10355
Sterimol/B4: 6.75569	Sterimol/L: 12.6685

Surface and Volume Properties
Accessible surface: 492.127	Positive charged surface: 328.262	Negative charged surface: 154.978	Volume: 271.75
Hydrophobic surface: 362.471	Hydrophilic surface: 129.656

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.