MMsINC Database Search


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MMsINC code: MMs01393636

Type: Neutral
Formula: C₁₈H₁₇N₅O₅

SMILES:

O=C1N(CC(OCC2=Nc3c(cccc3)C(=O)N2CC#N)=O)C(=O)NC1(C)C

InChI:

InChI=1/C18H17N5O5/c1-18(2)16(26)23(17(27)21-18)9-14(24)28-10-13-20-12-6-4-3-5-11(12)15(25)22(13)8-7-19/h3-6H,8-10H2,1-2H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6291 kcal/mol

Physical Properties
Molecular Weight: 383.364 g/mol	logS: -3.96937	SlogP: 0.569584	Reactive groups: 1

Topological Properties
Globularity: 0.037523	Sterimol/B1: 3.09929	Sterimol/B2: 4.17943	Sterimol/B3: 4.86283
Sterimol/B4: 7.14362	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 637.966	Positive charged surface: 370.056	Negative charged surface: 267.91	Volume: 337
Hydrophobic surface: 337.344	Hydrophilic surface: 300.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.