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MMsINC code: MMs02195750

Type: Neutral
Formula: C₂₁H₁₆N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3c(nc12)n(nc3-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H16N6O2/c1-25-18-17(20(28)26(2)21(25)29)23-19-16(22-18)15(13-9-5-3-6-10-13)24-27(19)14-11-7-4-8-12-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.087 kcal/mol

Physical Properties
Molecular Weight: 384.399 g/mol	logS: -5.27545	SlogP: 3.1243	Reactive groups: 0

Topological Properties
Globularity: 0.038013	Sterimol/B1: 2.80636	Sterimol/B2: 2.90418	Sterimol/B3: 3.86907
Sterimol/B4: 11.1704	Sterimol/L: 14.6042

Surface and Volume Properties
Accessible surface: 628.242	Positive charged surface: 396.705	Negative charged surface: 231.537	Volume: 351.375
Hydrophobic surface: 513.84	Hydrophilic surface: 114.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.