MMsINC Database Search


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MMsINC code: MMs01740688

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

OC(CNC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C14H15N3O2/c18-13(11-5-2-1-3-6-11)10-16-14(19)17-12-7-4-8-15-9-12/h1-9,13,18H,10H2,(H2,16,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2687 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -1.73541	SlogP: 2.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0586111	Sterimol/B1: 3.13876	Sterimol/B2: 3.23429	Sterimol/B3: 4.46166
Sterimol/B4: 4.57426	Sterimol/L: 16.8993

Surface and Volume Properties
Accessible surface: 501.519	Positive charged surface: 326.58	Negative charged surface: 174.939	Volume: 248.25
Hydrophobic surface: 380.52	Hydrophilic surface: 120.999

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