MMsINC Database Search


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MMsINC code: MMs01297135

Type: Neutral
Formula: C₁₈H₁₅N₅O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2n(nc1C)-c1c(cccc1)C(=O)N2

InChI:

InChI=1/C18H15N5O4/c1-9-11(8-12-16(25)21(2)18(27)22(3)17(12)26)14-19-15(24)10-6-4-5-7-13(10)23(14)20-9/h4-8H,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9843 kcal/mol

Physical Properties
Molecular Weight: 365.349 g/mol	logS: -3.70217	SlogP: 1.18022	Reactive groups: 0

Topological Properties
Globularity: 0.110419	Sterimol/B1: 2.21521	Sterimol/B2: 3.79439	Sterimol/B3: 4.35443
Sterimol/B4: 8.39571	Sterimol/L: 15.8408

Surface and Volume Properties
Accessible surface: 569.122	Positive charged surface: 355.447	Negative charged surface: 213.674	Volume: 319.125
Hydrophobic surface: 419.015	Hydrophilic surface: 150.107

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.