MMsINC Database Search


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MMsINC code: MMs02129988

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O(C)c1cc(Nc2nc(ncn2)N)cc(OC)c1

InChI:

InChI=1/C11H13N5O2/c1-17-8-3-7(4-9(5-8)18-2)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.05166 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -3.09564	SlogP: 1.2146	Reactive groups: 0

Topological Properties
Globularity: 0.0279681	Sterimol/B1: 2.24725	Sterimol/B2: 2.56238	Sterimol/B3: 3.36013
Sterimol/B4: 6.92522	Sterimol/L: 14.7719

Surface and Volume Properties
Accessible surface: 466.278	Positive charged surface: 370.616	Negative charged surface: 95.6621	Volume: 225
Hydrophobic surface: 266.679	Hydrophilic surface: 199.599

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

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.