MMsINC Database Search


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MMsINC code: MMs02280812

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O=C1NC=Nc2n(cnc12)C1C2CC2(CC1)CO

InChI:

InChI=1/C12H14N4O2/c17-4-12-2-1-8(7(12)3-12)16-6-15-9-10(16)13-5-14-11(9)18/h5-8,17H,1-4H2,(H,13,14,18)/t7-,8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3336 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -1.77781	SlogP: 0.7153	Reactive groups: 0

Topological Properties
Globularity: 0.10162	Sterimol/B1: 2.50531	Sterimol/B2: 3.08303	Sterimol/B3: 4.1608
Sterimol/B4: 5.54299	Sterimol/L: 14.2919

Surface and Volume Properties
Accessible surface: 446.378	Positive charged surface: 324.273	Negative charged surface: 122.106	Volume: 226
Hydrophobic surface: 235.019	Hydrophilic surface: 211.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.