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MMsINC code: MMs02448289

Type: Ionized
Formula: C₁₁H₁₅N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N(N)C)c2nc1

InChI:

InChI=1/C11H15N6O4/c1-16(12)9-6-10(14-3-13-9)17(4-15-6)11-8(20)7(19)5(2-18)21-11/h3-5,7-8,11,18-19H,2,12H2,1H3/q-1/t5-,7+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8106 kcal/mol

Physical Properties
Molecular Weight: 295.279 g/mol	logS: -1.08971	SlogP: -1.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0591092	Sterimol/B1: 3.29565	Sterimol/B2: 3.87626	Sterimol/B3: 3.93257
Sterimol/B4: 4.96595	Sterimol/L: 14.8981

Surface and Volume Properties
Accessible surface: 490.227	Positive charged surface: 372.156	Negative charged surface: 118.07	Volume: 250.375
Hydrophobic surface: 252.205	Hydrophilic surface: 238.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	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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Parent related molecule:

MMs02448288
NCID-ZINC05202760