MMsINC Database Search


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MMsINC code: MMs03398465

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)=99.2553 kcal/mol

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

Topological Properties
Globularity: 0.166792	Sterimol/B1: 2.71354	Sterimol/B2: 4.57948	Sterimol/B3: 4.7358
Sterimol/B4: 5.31701	Sterimol/L: 13.9526

Surface and Volume Properties
Accessible surface: 505.644	Positive charged surface: 315.138	Negative charged surface: 181.356	Volume: 271.125
Hydrophobic surface: 365.271	Hydrophilic surface: 140.373

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.