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MMsINC code: MMs03304337

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(CO)C(OC)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O3/c1-18-6-2-8(19-7(6)3-17)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(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)=75.5739 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.71217	SlogP: -0.2012	Reactive groups: 0

Topological Properties
Globularity: 0.0891091	Sterimol/B1: 2.33639	Sterimol/B2: 2.48367	Sterimol/B3: 4.71201
Sterimol/B4: 6.76561	Sterimol/L: 13.7004

Surface and Volume Properties
Accessible surface: 474.216	Positive charged surface: 386.81	Negative charged surface: 87.4059	Volume: 236
Hydrophobic surface: 243.721	Hydrophilic surface: 230.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.