MMsINC Database Search


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MMsINC code: MMs01805461

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)N\N=C\c1cccnc1)cccc2

InChI:

InChI=1/C19H18N4O3/c1-2-10-23-15-8-4-3-7-14(15)17(24)16(19(23)26)18(25)22-21-12-13-6-5-9-20-11-13/h3-9,11-12,24H,2,10H2,1H3,(H,22,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6686 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.24342	SlogP: 2.2576	Reactive groups: 0

Topological Properties
Globularity: 0.037725	Sterimol/B1: 2.26046	Sterimol/B2: 3.5765	Sterimol/B3: 3.65536
Sterimol/B4: 9.16292	Sterimol/L: 18.1563

Surface and Volume Properties
Accessible surface: 622.617	Positive charged surface: 402.137	Negative charged surface: 220.48	Volume: 329.5
Hydrophobic surface: 448.181	Hydrophilic surface: 174.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.