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MMsINC code: MMs03081810

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1c2n3CC(N)Cc3c(c2C(=O)C(=N)C1C)COC(=O)N

InChI:

InChI=1/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h5-6,16H,2-4,15H2,1H3,(H2,17,21)/b16-10-/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.267 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -1.60658	SlogP: 0.53444	Reactive groups: 0

Topological Properties
Globularity: 0.130763	Sterimol/B1: 2.143	Sterimol/B2: 4.19832	Sterimol/B3: 4.41974
Sterimol/B4: 7.41885	Sterimol/L: 12.4949

Surface and Volume Properties
Accessible surface: 521.732	Positive charged surface: 345.368	Negative charged surface: 176.363	Volume: 268.25
Hydrophobic surface: 186.746	Hydrophilic surface: 334.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03081811
PUBCHEM-ZINC03873262