MMsINC Database Search


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MMsINC code: MMs02420707

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2N(C)C

InChI:

InChI=1/C11H16N6O4/c1-16(2)9-6-10(13-4-12-9)17(15-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,3H2,1-2H3/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.753 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -0.52129	SlogP: -2.0057	Reactive groups: 0

Topological Properties
Globularity: 0.0582758	Sterimol/B1: 2.9636	Sterimol/B2: 3.64191	Sterimol/B3: 4.35441
Sterimol/B4: 4.65008	Sterimol/L: 14.3195

Surface and Volume Properties
Accessible surface: 498.876	Positive charged surface: 393.015	Negative charged surface: 105.861	Volume: 251.5
Hydrophobic surface: 258.275	Hydrophilic surface: 240.601

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02420708
NCID-ZINC04964042