MMsINC Database Search


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MMsINC code: MMs00890776

Type: Neutral
Formula: C₁₉H₂₀N₆O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCCCn1ccnc1)C(=CC=C2)C

InChI:

InChI=1/C19H20N6O2/c1-13-5-3-9-25-16(13)22-17-14(19(25)27)11-15(23(17)2)18(26)21-6-4-8-24-10-7-20-12-24/h3,5,7,9-12H,4,6,8H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1805 kcal/mol

Physical Properties
Molecular Weight: 364.409 g/mol	logS: -2.47152	SlogP: 2.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0172598	Sterimol/B1: 3.50466	Sterimol/B2: 3.63811	Sterimol/B3: 3.70656
Sterimol/B4: 6.43644	Sterimol/L: 19.9754

Surface and Volume Properties
Accessible surface: 643.917	Positive charged surface: 438.243	Negative charged surface: 205.674	Volume: 346
Hydrophobic surface: 515.101	Hydrophilic surface: 128.816

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.