MMsINC Database Search


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MMsINC code: MMs03313688

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1CC(n2c3ncnc(N)c3nc2)C(CO)C1CO

InChI:

InChI=1/C11H15N5O3/c12-10-9-11(14-4-13-10)16(5-15-9)7-3-19-8(2-18)6(7)1-17/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.252 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.36082	SlogP: -0.9553	Reactive groups: 0

Topological Properties
Globularity: 0.10205	Sterimol/B1: 2.43223	Sterimol/B2: 3.4575	Sterimol/B3: 4.1636
Sterimol/B4: 5.59747	Sterimol/L: 14.6993

Surface and Volume Properties
Accessible surface: 461.208	Positive charged surface: 369.784	Negative charged surface: 91.4241	Volume: 231.25
Hydrophobic surface: 198.797	Hydrophilic surface: 262.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.