MMsINC Database Search


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MMsINC code: MMs03406157

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

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

InChI:

InChI=1/C11H13N5O2/c1-6-7(3-18-8(6)2-17)16-5-15-9-10(12)13-4-14-11(9)16/h4-5,7-8,17H,1-3H2,(H2,12,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5446 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.99285	SlogP: -0.0076	Reactive groups: 0

Topological Properties
Globularity: 0.141726	Sterimol/B1: 2.1192	Sterimol/B2: 2.71217	Sterimol/B3: 5.40922
Sterimol/B4: 5.92661	Sterimol/L: 12.6142

Surface and Volume Properties
Accessible surface: 440.955	Positive charged surface: 329.169	Negative charged surface: 111.786	Volume: 224.25
Hydrophobic surface: 187.151	Hydrophilic surface: 253.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.