MMsINC Database Search


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MMsINC code: MMs02620510

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

OC1=Nc2nc(cn2N=C(C)C1C)-c1ccccc1

InChI:

InChI=1/C14H14N4O/c1-9-10(2)17-18-8-12(11-6-4-3-5-7-11)15-14(18)16-13(9)19/h3-9H,1-2H3,(H,15,16,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8687 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -3.77809	SlogP: 3.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0585047	Sterimol/B1: 2.12893	Sterimol/B2: 4.16532	Sterimol/B3: 4.30731
Sterimol/B4: 4.56741	Sterimol/L: 14.744

Surface and Volume Properties
Accessible surface: 475.875	Positive charged surface: 276.437	Negative charged surface: 199.438	Volume: 241.375
Hydrophobic surface: 336.736	Hydrophilic surface: 139.139

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.