MMsINC Database Search


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MMsINC code: MMs03689766

Type: Neutral
Formula: C₂₀H₁₆N₆O

SMILES:

O=C1NC(Nc2nc3n(nc(c3cc12)C)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C20H16N6O/c1-12-15-10-16-18(22-17(24-20(16)27)13-6-5-9-21-11-13)23-19(15)26(25-12)14-7-3-2-4-8-14/h2-11,17H,1H3,(H,22,23)(H,24,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2289 kcal/mol

Physical Properties
Molecular Weight: 356.389 g/mol	logS: -4.47096	SlogP: 3.07352	Reactive groups: 0

Topological Properties
Globularity: 0.135045	Sterimol/B1: 2.09322	Sterimol/B2: 3.57243	Sterimol/B3: 4.98573
Sterimol/B4: 9.47597	Sterimol/L: 15.106

Surface and Volume Properties
Accessible surface: 588.302	Positive charged surface: 357.715	Negative charged surface: 225.186	Volume: 329.625
Hydrophobic surface: 464.001	Hydrophilic surface: 124.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.