MMsINC Database Search


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MMsINC code: MMs01475515

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N4O3/c22-15(19-11-5-6-11)9-21-16(23)14(20-17(21)24)7-10-8-18-13-4-2-1-3-12(10)13/h1-4,8,11,14,18H,5-7,9H2,(H,19,22)(H,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6671 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.87871	SlogP: 0.90937	Reactive groups: 0

Topological Properties
Globularity: 0.0634998	Sterimol/B1: 2.4595	Sterimol/B2: 3.84941	Sterimol/B3: 3.99477
Sterimol/B4: 7.29404	Sterimol/L: 17.049

Surface and Volume Properties
Accessible surface: 579.618	Positive charged surface: 353.805	Negative charged surface: 222.515	Volume: 305
Hydrophobic surface: 350.959	Hydrophilic surface: 228.659

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