MMsINC Database Search


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MMsINC code: MMs01306286

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

[O-]\[N+](=C\c1ccccc1)\c1ccccc1-n1nncc1-c1ccccc1

InChI:

InChI=1/C21H16N4O/c26-24(16-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-21(15-22-23-25)18-11-5-2-6-12-18/h1-16H/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.567 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.71226	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.159865	Sterimol/B1: 3.71358	Sterimol/B2: 4.28807	Sterimol/B3: 4.80056
Sterimol/B4: 6.33767	Sterimol/L: 14.58

Surface and Volume Properties
Accessible surface: 535.995	Positive charged surface: 296.753	Negative charged surface: 239.242	Volume: 326.875
Hydrophobic surface: 477.552	Hydrophilic surface: 58.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.