MMsINC Database Search


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MMsINC code: MMs02279060

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(OC1Cn1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C11H15N5O5/c12-11-14-9-8(10(19)15-11)13-4-16(9)1-7-20-5(2-17)6(3-18)21-7/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6+,7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8344 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -1.01084	SlogP: -2.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0784076	Sterimol/B1: 2.48742	Sterimol/B2: 3.33866	Sterimol/B3: 3.4693
Sterimol/B4: 7.84389	Sterimol/L: 14.3866

Surface and Volume Properties
Accessible surface: 495.685	Positive charged surface: 373.01	Negative charged surface: 122.676	Volume: 247.5
Hydrophobic surface: 207.51	Hydrophilic surface: 288.175

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.