MMsINC Database Search


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MMsINC code: MMs00770594

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(c1ccc(N\C(=N/C(=O)C)\Nc2nc(cc(n2)C)C)cc1)c1ccccc1

InChI:

InChI=1/C21H21N5O2/c1-14-13-15(2)23-20(22-14)26-21(24-16(3)27)25-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18/h4-13H,1-3H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1189 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.65558	SlogP: 4.31224	Reactive groups: 0

Topological Properties
Globularity: 0.037516	Sterimol/B1: 2.16998	Sterimol/B2: 2.89679	Sterimol/B3: 4.42004
Sterimol/B4: 10.1089	Sterimol/L: 19.5075

Surface and Volume Properties
Accessible surface: 660.861	Positive charged surface: 398.549	Negative charged surface: 262.312	Volume: 361.875
Hydrophobic surface: 575.89	Hydrophilic surface: 84.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.