MMsINC Database Search


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MMsINC code: MMs03500438

Type: Neutral
Formula: C₁₈H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1c2c(nccc2)ccc1)C

InChI:

InChI=1/C18H16N6O3/c1-22-16-15(17(26)23(2)18(22)27)24(10-20-16)9-14(25)21-13-7-3-6-12-11(13)5-4-8-19-12/h3-8,10H,9H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0443 kcal/mol

Physical Properties
Molecular Weight: 364.365 g/mol	logS: -3.2733	SlogP: 1.9782	Reactive groups: 0

Topological Properties
Globularity: 0.111771	Sterimol/B1: 3.6418	Sterimol/B2: 3.75507	Sterimol/B3: 4.86655
Sterimol/B4: 6.20354	Sterimol/L: 16.8549

Surface and Volume Properties
Accessible surface: 600.089	Positive charged surface: 427.876	Negative charged surface: 166.431	Volume: 324.125
Hydrophobic surface: 462.522	Hydrophilic surface: 137.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.