MMsINC Database Search


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MMsINC code: MMs02221761

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(O)C(CC(n2c3ncnc(N)c3nc2)C1O)CO

InChI:

InChI=1/C11H15N5O4/c12-8-7-9(14-3-13-8)16(4-15-7)6-1-5(2-17)10(18)20-11(6)19/h3-6,10-11,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5197 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.12151	SlogP: -1.2893	Reactive groups: 0

Topological Properties
Globularity: 0.131553	Sterimol/B1: 2.4393	Sterimol/B2: 2.88974	Sterimol/B3: 5.3698
Sterimol/B4: 5.67359	Sterimol/L: 14.6107

Surface and Volume Properties
Accessible surface: 478.312	Positive charged surface: 373.852	Negative charged surface: 104.46	Volume: 240.875
Hydrophobic surface: 169.548	Hydrophilic surface: 308.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.