MMsINC Database Search


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MMsINC code: MMs01037015

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C1C#N)c1c(cccc1C)C

InChI:

InChI=1/C21H16N4O2/c1-12-6-4-7-13(2)17(12)25-19-16(10-15(11-22)20(25)26)21(27)24-9-5-8-14(3)18(24)23-19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.749 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.12214	SlogP: 3.02592	Reactive groups: 0

Topological Properties
Globularity: 0.238546	Sterimol/B1: 2.2419	Sterimol/B2: 5.0046	Sterimol/B3: 7.25915
Sterimol/B4: 7.77628	Sterimol/L: 12.9067

Surface and Volume Properties
Accessible surface: 562.597	Positive charged surface: 293.48	Negative charged surface: 269.117	Volume: 335.25
Hydrophobic surface: 422.523	Hydrophilic surface: 140.074

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.