MMsINC Database Search


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MMsINC code: MMs02279062

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6073 kcal/mol

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

Topological Properties
Globularity: 0.128455	Sterimol/B1: 2.33657	Sterimol/B2: 2.78087	Sterimol/B3: 5.3288
Sterimol/B4: 6.19128	Sterimol/L: 13.6152

Surface and Volume Properties
Accessible surface: 514.133	Positive charged surface: 384.008	Negative charged surface: 130.125	Volume: 249.625
Hydrophobic surface: 210.933	Hydrophilic surface: 303.2

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.