MMsINC Database Search


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MMsINC code: MMs03255003

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2N

InChI:

InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)15-3-16(5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5709 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.76014	SlogP: -2.5236	Reactive groups: 0

Topological Properties
Globularity: 0.141488	Sterimol/B1: 3.44971	Sterimol/B2: 3.45397	Sterimol/B3: 4.27107
Sterimol/B4: 5.12846	Sterimol/L: 13.5997

Surface and Volume Properties
Accessible surface: 469.675	Positive charged surface: 361.395	Negative charged surface: 108.28	Volume: 245.125
Hydrophobic surface: 161.641	Hydrophilic surface: 308.034

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

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.