MMsINC Database Search


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MMsINC code: MMs00124017

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C)cc2)C

InChI:

InChI=1/C17H16N4O2/c1-10(22)18-13-5-3-12(4-6-13)17-20-15-8-7-14(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)=68.4465 kcal/mol

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

Topological Properties
Globularity: 0.00664517	Sterimol/B1: 2.56058	Sterimol/B2: 2.86773	Sterimol/B3: 4.16555
Sterimol/B4: 4.31384	Sterimol/L: 20.2489

Surface and Volume Properties
Accessible surface: 568.71	Positive charged surface: 333.648	Negative charged surface: 235.062	Volume: 293
Hydrophobic surface: 431.238	Hydrophilic surface: 137.472

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.