MMsINC Database Search


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MMsINC code: MMs02435356

Type: Neutral
Formula: C₁₂H₁₄N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncncc2c(C#N)c1NN

InChI:

InChI=1/C12H14N6O4/c13-1-5-6-2-15-4-16-10(6)18(11(5)17-14)12-9(21)8(20)7(3-19)22-12/h2,4,7-9,12,17,19-21H,3,14H2/t7-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.578 kcal/mol

Physical Properties
Molecular Weight: 306.282 g/mol	logS: -1.6363	SlogP: -1.70442	Reactive groups: 0

Topological Properties
Globularity: 0.16502	Sterimol/B1: 2.80284	Sterimol/B2: 4.046	Sterimol/B3: 4.39601
Sterimol/B4: 7.56658	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 501.236	Positive charged surface: 372.169	Negative charged surface: 123.262	Volume: 258.875
Hydrophobic surface: 178.839	Hydrophilic surface: 322.397

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.