MMsINC Database Search


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MMsINC code: MMs00255235

Type: Neutral
Formula: C₈H₁₁N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)COCCO)N

InChI:

InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1387 kcal/mol

Physical Properties
Molecular Weight: 225.208 g/mol	logS: -0.74667	SlogP: -1.1945	Reactive groups: 0

Topological Properties
Globularity: 0.020453	Sterimol/B1: 2.40282	Sterimol/B2: 2.64124	Sterimol/B3: 2.9176
Sterimol/B4: 5.86089	Sterimol/L: 13.512

Surface and Volume Properties
Accessible surface: 430.927	Positive charged surface: 325.712	Negative charged surface: 105.216	Volume: 192.375
Hydrophobic surface: 186.117	Hydrophilic surface: 244.81

Pharmacophoric Properties
Hydrogen bond donors: 3	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.