MMsINC Database Search


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MMsINC code: MMs02864055

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C)c1ccc(OC)cc1\C=C\c1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.557 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -5.29006	SlogP: 2.68522	Reactive groups: 0

Topological Properties
Globularity: 0.00624437	Sterimol/B1: 2.39563	Sterimol/B2: 2.50489	Sterimol/B3: 3.46148
Sterimol/B4: 8.21568	Sterimol/L: 17.3429

Surface and Volume Properties
Accessible surface: 600.079	Positive charged surface: 433.359	Negative charged surface: 160.468	Volume: 318.5
Hydrophobic surface: 393.281	Hydrophilic surface: 206.798

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.