MMsINC Database Search


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MMsINC code: MMs02700419

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

Oc1cc(ccc1O)CCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C19H18N4O2/c1-11-2-4-14-13(8-11)17-18(23-14)19(22-10-21-17)20-7-6-12-3-5-15(24)16(25)9-12/h2-5,8-10,23-25H,6-7H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.029 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.08023	SlogP: 3.48529	Reactive groups: 0

Topological Properties
Globularity: 0.0324619	Sterimol/B1: 3.86171	Sterimol/B2: 3.91666	Sterimol/B3: 4.74674
Sterimol/B4: 5.00334	Sterimol/L: 20.1522

Surface and Volume Properties
Accessible surface: 617.774	Positive charged surface: 399.85	Negative charged surface: 212.295	Volume: 318.75
Hydrophobic surface: 416.305	Hydrophilic surface: 201.469

Pharmacophoric Properties
Hydrogen bond donors: 4	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.