MMsINC Database Search


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MMsINC code: MMs01750201

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O(C)c1cc2c3ncnc(NC)c3[nH]c2cc1

InChI:

InChI=1/C12H12N4O/c1-13-12-11-10(14-6-15-12)8-5-7(17-2)3-4-9(8)16-11/h3-6,16H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0596 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.55122	SlogP: 2.1614	Reactive groups: 0

Topological Properties
Globularity: 0.00823599	Sterimol/B1: 2.37486	Sterimol/B2: 2.37566	Sterimol/B3: 3.45152
Sterimol/B4: 5.60841	Sterimol/L: 15.0772

Surface and Volume Properties
Accessible surface: 437.418	Positive charged surface: 335.405	Negative charged surface: 96.7469	Volume: 217.75
Hydrophobic surface: 323.125	Hydrophilic surface: 114.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.