MMsINC Database Search


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MMsINC code: MMs02100734

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1C=CN(N=C1c1nn(cc1)C(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H16N4O2/c1-15-7-9-16(10-8-15)21(27)25-13-11-18(22-25)20-19(26)12-14-24(23-20)17-5-3-2-4-6-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.373 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.24615	SlogP: 3.18712	Reactive groups: 1

Topological Properties
Globularity: 0.00232937	Sterimol/B1: 2.15593	Sterimol/B2: 2.49049	Sterimol/B3: 3.00465
Sterimol/B4: 7.59438	Sterimol/L: 19.0495

Surface and Volume Properties
Accessible surface: 601.231	Positive charged surface: 306.111	Negative charged surface: 295.119	Volume: 336.75
Hydrophobic surface: 485.941	Hydrophilic surface: 115.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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.