MMsINC Database Search


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MMsINC code: MMs02308049

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCCNc1ncnc2n(cnc12)C

InChI:

InChI=1/C8H11N5O/c1-13-5-12-6-7(9-2-3-14)10-4-11-8(6)13/h4-5,14H,2-3H2,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1598 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.27113	SlogP: 0.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0260655	Sterimol/B1: 2.62532	Sterimol/B2: 2.69095	Sterimol/B3: 3.90735
Sterimol/B4: 5.21957	Sterimol/L: 12.8938

Surface and Volume Properties
Accessible surface: 401.216	Positive charged surface: 350.974	Negative charged surface: 50.242	Volume: 179.375
Hydrophobic surface: 247.483	Hydrophilic surface: 153.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.