MMsINC Database Search


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MMsINC code: MMs01972553

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C(Nc1ncccc1)C=1C(n2ncnc2NC=1C)c1ccccc1

InChI:

InChI=1/C18H16N6O/c1-12-15(17(25)23-14-9-5-6-10-19-14)16(13-7-3-2-4-8-13)24-18(22-12)20-11-21-24/h2-11,16H,1H3,(H,19,23,25)(H,20,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4777 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -3.8302	SlogP: 2.6962	Reactive groups: 0

Topological Properties
Globularity: 0.160309	Sterimol/B1: 2.28885	Sterimol/B2: 3.03721	Sterimol/B3: 4.8757
Sterimol/B4: 9.13614	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 564.624	Positive charged surface: 352.468	Negative charged surface: 212.156	Volume: 311.625
Hydrophobic surface: 426.6	Hydrophilic surface: 138.024

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.