MMsINC Database Search


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MMsINC code: MMs01964132

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc3n(c12)C=C(N3CCCO)C)C

InChI:

InChI=1/C19H21N5O3/c1-13-11-23-15-16(20-18(23)22(13)9-6-10-25)21(2)19(27)24(17(15)26)12-14-7-4-3-5-8-14/h3-5,7-8,11,25H,6,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5062 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -3.47893	SlogP: 2.3824	Reactive groups: 0

Topological Properties
Globularity: 0.109403	Sterimol/B1: 2.46557	Sterimol/B2: 2.80366	Sterimol/B3: 5.50346
Sterimol/B4: 8.41611	Sterimol/L: 16.3991

Surface and Volume Properties
Accessible surface: 621.213	Positive charged surface: 427.247	Negative charged surface: 193.966	Volume: 346.625
Hydrophobic surface: 470.987	Hydrophilic surface: 150.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.