MMsINC Database Search


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MMsINC code: MMs00119923

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cc(NC(=O)C)cc2)C

InChI:

InChI=1/C17H16N4O2/c1-10(22)18-13-5-3-4-12(8-13)17-20-15-7-6-14(19-11(2)23)9-16(15)21-17/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9738 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.90914	SlogP: 3.1467	Reactive groups: 0

Topological Properties
Globularity: 0.00990405	Sterimol/B1: 2.10378	Sterimol/B2: 2.64658	Sterimol/B3: 2.65972
Sterimol/B4: 8.36448	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 568.14	Positive charged surface: 340.787	Negative charged surface: 227.352	Volume: 290.625
Hydrophobic surface: 430.463	Hydrophilic surface: 137.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.