MMsINC Database Search


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MMsINC code: MMs02347437

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

o1c2ncnc(N3CCOCC3)c2nc1-c1ccccc1

InChI:

InChI=1/C15H14N4O2/c1-2-4-11(5-3-1)14-18-12-13(16-10-17-15(12)21-14)19-6-8-20-9-7-19/h1-5,10H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.116 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -4.89806	SlogP: 2.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0267986	Sterimol/B1: 2.90671	Sterimol/B2: 3.32791	Sterimol/B3: 3.40344
Sterimol/B4: 6.93563	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 502.863	Positive charged surface: 361.747	Negative charged surface: 141.116	Volume: 262.375
Hydrophobic surface: 370.751	Hydrophilic surface: 132.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.