MMsINC Database Search


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MMsINC code: MMs03765499

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O(C)c1ncnc2n(cnc12)C(CO)C

InChI:

InChI=1/C9H12N4O2/c1-6(3-14)13-5-12-7-8(13)10-4-11-9(7)15-2/h4-6,14H,3H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6001 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.85226	SlogP: 0.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0884218	Sterimol/B1: 2.37313	Sterimol/B2: 3.66533	Sterimol/B3: 4.75105
Sterimol/B4: 4.86434	Sterimol/L: 13.3347

Surface and Volume Properties
Accessible surface: 413.339	Positive charged surface: 335.525	Negative charged surface: 77.8141	Volume: 193.5
Hydrophobic surface: 248.466	Hydrophilic surface: 164.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.