MMsINC Database Search


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MMsINC code: MMs00323618

Type: Neutral
Formula: C₁₈H₁₈N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)C=C(N3c1ccccc1C)C)C

InChI:

InChI=1/C18H18N6O3/c1-10-6-4-5-7-12(10)24-11(2)8-22-14-15(20-17(22)24)21(3)18(27)23(16(14)26)9-13(19)25/h4-8H,9H2,1-3H3,(H2,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4137 kcal/mol

Physical Properties
Molecular Weight: 366.381 g/mol	logS: -3.97469	SlogP: 1.65882	Reactive groups: 0

Topological Properties
Globularity: 0.0897629	Sterimol/B1: 2.25319	Sterimol/B2: 5.18337	Sterimol/B3: 5.45056
Sterimol/B4: 6.0999	Sterimol/L: 16.9757

Surface and Volume Properties
Accessible surface: 600.598	Positive charged surface: 384.747	Negative charged surface: 215.851	Volume: 330.375
Hydrophobic surface: 406.056	Hydrophilic surface: 194.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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.