MMsINC Database Search


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MMsINC code: MMs02825394

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(N=C12)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H16N4O2/c1-11-8-9-13(10-12(11)2)23-15-7-5-4-6-14(15)20-16-17(23)21-19(25)22(3)18(16)24/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1215 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.61062	SlogP: 3.51814	Reactive groups: 0

Topological Properties
Globularity: 0.113301	Sterimol/B1: 3.44582	Sterimol/B2: 4.08985	Sterimol/B3: 4.93414
Sterimol/B4: 8.52195	Sterimol/L: 14.0495

Surface and Volume Properties
Accessible surface: 559.966	Positive charged surface: 344.991	Negative charged surface: 214.975	Volume: 312.125
Hydrophobic surface: 444.224	Hydrophilic surface: 115.742

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.