MMsINC Database Search


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MMsINC code: MMs01624954

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H16N4O3/c1-12(23)20-13-5-4-6-14(9-13)21-17(24)10-22-11-19-16-8-3-2-7-15(16)18(22)25/h2-9,11H,10H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9988 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.18762	SlogP: 2.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0417469	Sterimol/B1: 3.71757	Sterimol/B2: 3.939	Sterimol/B3: 4.15143
Sterimol/B4: 4.81848	Sterimol/L: 19.7041

Surface and Volume Properties
Accessible surface: 591.189	Positive charged surface: 361.012	Negative charged surface: 230.177	Volume: 310
Hydrophobic surface: 430.747	Hydrophilic surface: 160.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.