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MMsINC code: MMs02382953

Type: Neutral
Formula: C₁₀H₁₄N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NN)c2nc1

InChI:

InChI=1/C10H14N6O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-19H,1,11H2,(H,12,13,15)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.481 kcal/mol

Physical Properties
Molecular Weight: 282.26 g/mol	logS: -0.94261	SlogP: -2.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0525189	Sterimol/B1: 2.60447	Sterimol/B2: 2.75136	Sterimol/B3: 3.91612
Sterimol/B4: 6.23403	Sterimol/L: 13.9894

Surface and Volume Properties
Accessible surface: 470.059	Positive charged surface: 359.826	Negative charged surface: 110.233	Volume: 233.625
Hydrophobic surface: 143.953	Hydrophilic surface: 326.106

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

MMs02382954
NCID-ZINC04159265