MMsINC Database Search


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MMsINC code: MMs02816402

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(N)c1ncn(Cc2ccccc2)c1CNC(=O)C

InChI:

InChI=1/C14H16N4O2/c1-10(19)16-7-12-13(14(15)20)17-9-18(12)8-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,20)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3827 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.36246	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.174498	Sterimol/B1: 2.18445	Sterimol/B2: 3.36795	Sterimol/B3: 4.2556
Sterimol/B4: 8.55499	Sterimol/L: 13.0351

Surface and Volume Properties
Accessible surface: 505.368	Positive charged surface: 324.787	Negative charged surface: 180.582	Volume: 261.875
Hydrophobic surface: 331.1	Hydrophilic surface: 174.268

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.