MMsINC Database Search


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MMsINC code: MMs03080810

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C/1c2c(ccnc2)/C(=N/CCO)/C\C\1=N/C

InChI:

InChI=1/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,7,16H,4-6H2,1H3/b13-11+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.85 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -1.08567	SlogP: 0.5202	Reactive groups: 0

Topological Properties
Globularity: 0.143799	Sterimol/B1: 2.97844	Sterimol/B2: 3.87376	Sterimol/B3: 4.5421
Sterimol/B4: 6.17719	Sterimol/L: 11.6032

Surface and Volume Properties
Accessible surface: 433.272	Positive charged surface: 336.876	Negative charged surface: 96.3965	Volume: 217.25
Hydrophobic surface: 298.885	Hydrophilic surface: 134.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.